3-(Methylthio)propyl isothiocyanate supplier

Name
3-(Methylthio)propyl isothiocyanate
EINECS 208-020-3
CAS No. 505-79-3
Article Data5
CAS DataBase
Density 1.102
Solubility soluble in alcohol，insoluble in water
Melting Point
Formula C5H9 N S2
Boiling Point 245.4 °C at 760 mmHg
Molecular Weight 147.265
Flash Point 110 ºC
Transport Information
Appearance colorless to yellow clear liquid
Safety 26-36
Risk Codes 23/24/25
Molecular Structure
Hazard Symbols
Synonyms Isothiocyanicacid, 3-(methylthio)propyl ester (6CI,7CI,8CI); 3-Methylthiopropylisothiocyanate; Iberverin
PSA 69.75000
LogP 1.84230

Synthetic route

: 463-71-8
thiophosgene

: 4104-45-4
3-methylthio-1-propanamine

: 505-79-3
iberverin

Conditions

Conditions	Yield
With sodium hydroxide In chloroform at 20℃; for 1h;	72%
With sodium hydroxide; chloroform
With chloroform; sodium hydrogencarbonate

: 86702-84-3
3-(methylthio)propyl thiocyanate

: 505-79-3
iberverin

Conditions

Conditions	Yield
With tetrabutylammomium bromide; N,N-dimethyl-formamide In water for 1h; Reflux;	32.9 g

: 505-79-3
iberverin

: 1673-47-8
3-chlorobenzhydrazide

: 1-(3-chlorobenzoyl)-4-[(3-methylthio)propyl]thiosemicarbazide

Conditions

Conditions	Yield
at 110℃; for 0.0833333h;	89%

: 82308-38-1
2-[(2-aminoethyl)thio]-N,N-dimethylethanamine

: 505-79-3
iberverin

: 1-[2-((2-(dimethylamino)ethyl)thio)ethyl]-3-[3-(methyl-thio)propyl]thiourea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 3h;	86.5%

: 505-79-3
iberverin

: 66464-86-6
3-chlorophenylacetic acid hydrazide

: 1-[(3-chlorophenyl)acetyl]-4-[(3-methylthio)propyl]thiosemicarbazide

Conditions

Conditions	Yield
at 110℃; for 0.0833333h;	84%

: 64-17-5
ethanol

: 505-79-3
iberverin

: 89855-25-4
N-3-(methylthio)propyl O-ethyl thiocarbamate

Conditions

Conditions	Yield
for 50h; Heating;	82%

: 71-23-8
propan-1-ol

: 505-79-3
iberverin

: N-3-(methylthio)propyl O-propyl thiocarbamate

Conditions

Conditions	Yield
for 50h; Heating;	79%

: 505-79-3
iberverin

: 912541-99-2
N-(2-aminoethyl)-3β-hydroxy-11-oxo-olean-12-en-30-amide

: 1334318-86-3
N-(2-{3-[3-(methylthio)propyl]thioureido}ethyl)glycyrrhetinamide

Conditions

Conditions	Yield
In tetrahydrofuran at 20℃; for 20h;	73%
In tetrahydrofuran at 20℃;	73%

: 61-82-5
3(5)-amino-1,2,4-triazole

: 505-79-3
iberverin

: 5-amino-N-(3-(methylthio)propyl)-1H-1,2,4-triazole-1-carbothioamide

Conditions

Conditions	Yield
In acetonitrile for 8h;	68%

: 19980-53-1
2-((pyridine-2-yl)methylthio)benzenamine

: 505-79-3
iberverin

: 1-[3-(methylthio)propyl]-3-[2-((pyridin-2-ylmethyl)-thio)-phenyl]thiourea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 3h;	63.3%

: 38585-75-0
2-[(2-aminoethyl)thiomethyl]pyridine

: 505-79-3
iberverin

: 1-[3-(methylthio)propyl]-3-[2-((pyridin-2-ylmethyl)-thio)-ethyl]thiourea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 3h;	60.2%

: 505-79-3
iberverin

: 51942-41-7
o-aminophenyl tert-butyl sulfide

: 1-[2-(tert-butylthio)phenyl]-3-[3-(methylthio)propyl]-thiourea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 3h;	58.3%

: 505-79-3
iberverin

: 98-16-8
3-trifluoromethylaniline

: 1-[3-(methylsulfanyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 12h;	45%

: 635-22-3
4-Chloro-3-nitroaniline

: 505-79-3
iberverin

: 1-(4-chloro-3-nitrophenyl)-3-[3-(methylsulfanyl)propyl]thiourea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 12h;	35%

: 67-56-1
methanol

: 505-79-3
iberverin

: N-3-(methylthio)propyl O-methyl thiocarbamate

Conditions

Conditions	Yield
for 50h; Heating;	31%

: 505-79-3
iberverin

: 37791-18-7
(3-methylsulfanyl-propyl)-thiourea

Conditions

Conditions	Yield
With ethanol; ammonia; water
With methanol; ethanol; ammonia

: 505-79-3
iberverin

: 3766-55-0
4-allyl-3-thiosemicarbazide

: 17702-10-2
C9H18N4S3

: 505-79-3
iberverin

A: 505-44-2, 37791-20-1, 84104-27-8
iberin

B: (S)-1-isothiocyanato-3-(methylsulfinyl)propane

Conditions

Conditions	Yield
In ethanol at 27℃; for 40h; Mortierella isabellina ATCC 42613; Yield given. Title compound not separated from byproducts;
In ethanol at 27℃; for 48h; Product distribution; Helminthosporium species NRRL 4771; other isothiocyanatoalkyl methyl sulfides; var. fungi;
In ethanol at 27℃; for 48h; Helminthosporium species NRRL 4671; Yield given. Title compound not separated from byproducts;

: 505-79-3
iberverin

: 7732-18-5
water

: 109-73-9
N-butylamine

N-butyl-N'-<3-methylsulfanyl-propyl>-thiourea: N-butyl-N'-<3-methylsulfanyl-propyl>-thiourea

Conditions

Conditions	Yield
at 25℃; Rate constant; Loesung vom pH 10.2;

...Expand

: 505-79-3
iberverin

: 7732-18-5
water

sodium-<N-(3-methylsulfanyl-propyl)-thiocarbonate>: sodium-<N-(3-methylsulfanyl-propyl)-thiocarbonate>

Conditions

Conditions	Yield
at 25℃; Rate constant; Loesung vom pH 11.2;

: 172617-84-4
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)‐2‐ethyl‐3,4,10‐trihydroxy‐13‐{(2R,4R,5S,6S)‐5‐hydroxy‐4‐methoxy‐4,6‐dimethyl-tetrahydropyran‐2‐yloxy}‐11‐{(2S,3R,4S,6R)‐3‐hydroxy‐6‐methyl‐4‐methylamino-tetrahydropyran‐2‐yloxy}‐3,5,6,8,10,12,14‐heptamethyl‐1‐oxa‐6‐azacyclopentadecan‐15‐one

: 505-79-3
iberverin

: 1192304-51-0
2'-O,3'-N-(carbonimidoyl)-3'-N-demethyl-N'-[3-(methylthio)propyl]-9a-methyl-9a-aza-9a-homoerythromycin A

Conditions

Conditions	Yield
Stage #1: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)‐2‐ethyl‐3,4,10‐trihydroxy‐13‐{(2R,4R,5S,6S)‐5‐hydroxy‐4‐methoxy‐4,6‐dimethyl-tetrahydropyran‐2‐yloxy}‐11‐{(2S,3R,4S,6R)‐3‐hydroxy‐6‐methyl‐4‐methylamino-tetrahydropyran‐2‐yloxy}‐3,5,6,8,10,12,14‐heptamethyl‐1‐oxa‐6‐azacyclopentadecan‐15‐one; iberverin With triethylamine In acetonitrile at 60℃; for 2h; Stage #2: With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In acetonitrile at 60℃;
Stage #1: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)‐2‐ethyl‐3,4,10‐trihydroxy‐13‐{(2R,4R,5S,6S)‐5‐hydroxy‐4‐methoxy‐4,6‐dimethyl-tetrahydropyran‐2‐yloxy}‐11‐{(2S,3R,4S,6R)‐3‐hydroxy‐6‐methyl‐4‐methylamino-tetrahydropyran‐2‐yloxy}‐3,5,6,8,10,12,14‐heptamethyl‐1‐oxa‐6‐azacyclopentadecan‐15‐one; iberverin In acetonitrile at 60℃; for 1h; Stage #2: With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In acetonitrile at 60℃;

Yield

Stage #1: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)‐2‐ethyl‐3,4,10‐trihydroxy‐13‐{(2R,4R,5S,6S)‐5‐hydroxy‐4‐methoxy‐4,6‐dimethyl-tetrahydropyran‐2‐yloxy}‐11‐{(2S,3R,4S,6R)‐3‐hydroxy‐6‐methyl‐4‐methylamino-tetrahydropyran‐2‐yloxy}‐3,5,6,8,10,12,14‐heptamethyl‐1‐oxa‐6‐azacyclopentadecan‐15‐one; iberverin With triethylamine In acetonitrile at 60℃; for 2h;
Stage #2: With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In acetonitrile at 60℃;

Stage #1: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)‐2‐ethyl‐3,4,10‐trihydroxy‐13‐{(2R,4R,5S,6S)‐5‐hydroxy‐4‐methoxy‐4,6‐dimethyl-tetrahydropyran‐2‐yloxy}‐11‐{(2S,3R,4S,6R)‐3‐hydroxy‐6‐methyl‐4‐methylamino-tetrahydropyran‐2‐yloxy}‐3,5,6,8,10,12,14‐heptamethyl‐1‐oxa‐6‐azacyclopentadecan‐15‐one; iberverin In acetonitrile at 60℃; for 1h;
Stage #2: With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In acetonitrile at 60℃;

: 505-79-3
iberverin

: 906452-70-8
3'-N-demethyl-6-O-methyl-9a-aza-9a-homoerythromycin A

: 1192304-32-7
2'-O,3'-N-(carbonimidoyl)-3'-N-demethyl-N'-[3-(methylthio)propyl]-6-O-methyl-9a-aza-9a-homoerythromycin A

Conditions

Conditions	Yield
Stage #1: iberverin; 3'-N-demethyl-6-O-methyl-9a-aza-9a-homoerythromycin A With triethylamine In acetonitrile at 60℃; for 2h; Stage #2: With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In acetonitrile at 60℃;
Stage #1: iberverin; 3'-N-demethyl-6-O-methyl-9a-aza-9a-homoerythromycin A In acetonitrile at 60℃; for 2h; Stage #2: With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In acetonitrile at 60℃;

: 92594-46-2
9-deoxo-9a-aza-9a-demethyl-9a-(3-aminopropyl)-9a-homoerythromycin A

: 505-79-3
iberverin

: 905846-69-7
C45H86N4O12S2

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 48h; Combinatorial reaction / High throughput screening (HTS);

: 505-79-3
iberverin

: 906452-70-8
3'-N-demethyl-6-O-methyl-9a-aza-9a-homoerythromycin A

: C42H77N3O13S2

Conditions

Conditions	Yield
With triethylamine In acetonitrile at 60℃; for 0.5h;

: 505-79-3
iberverin

: 906452-70-8
3'-N-demethyl-6-O-methyl-9a-aza-9a-homoerythromycin A

: 2'-deoxy-2'-(S)-S,3'-N-{N'-[3-(methylthio)propyl]carbonimidoyl}-3'-N-demethyl-6-O-methyl-9a-aza-9a-homoerythromycin A

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: triethylamine / acetonitrile / 0.5 h / 60 °C 2: 2-chloro-1-methyl-pyridinium iodide; 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / -22 - 60 °C View Scheme

: 505-79-3
iberverin

: 1673-47-8
3-chlorobenzhydrazide

: 5-(3-chlorophenyl)-4-[(3-methylthio)propyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 0.08 h / 110 °C 2: sodium hydroxide / 2 h / Reflux View Scheme

: 505-79-3
iberverin

: 66464-86-6
3-chlorophenylacetic acid hydrazide

: 5-(3-chlorobenzyl)-4-[(3-methylthio)propyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 0.08 h / 110 °C 2: sodium hydroxide / 2 h / Reflux View Scheme

3-(Methylthio)propyl isothiocyanate Chemical Properties

Molecule structure of Propane,1-isothiocyanato-3-(methylthio)- (CAS NO.505-79-3):

IUPAC Name: 1-Isothiocyanato-3-methylsulfanylpropane
Molecular Weight: 147.26166 [g/mol]
Molecular Formula: C₅H₉NS₂
XLogP3-AA: 2.6
H-Bond Acceptor: 1
Rotatable Bond Count: 4
Exact Mass: 147.017641
MonoIsotopic Mass: 147.017641
Topological Polar Surface Area: 12.4
Heavy Atom Count: 8
Index of Refraction: 1.536
Molar Refractivity: 43.59 cm³
Molar Volume: 139.7 cm³
Surface Tension: 34.2 dyne/cm
Density: 1.05 g/cm³
Flash Point: 102.2 °C
Enthalpy of Vaporization: 46.29 kJ/mol
Boiling Point: 245.4 °C at 760 mmHg
Vapour Pressure: 0.0451 mmHg at 25 °C
Canonical SMILES: CSCCCN=C=S
InChI: InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChIKey: LDKSCZJUIURGMW-UHFFFAOYSA-N
EINECS: 208-020-3
Product Categories of Propane,1-isothiocyanato-3-(methylthio)- (CAS NO.505-79-3): Miscellaneous Natural Products; thioester Flavor; Alphabetical Listings; Flavors and Fragrances; M-N

3-(Methylthio)propyl isothiocyanate Safety Profile

Hazard Codes: Irritant Xi
Risk Statements: 23/24/25
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
RIDADR: 2810
WGK Germany: 3
HazardClass: 6.1
PackingGroup: III

3-(Methylthio)propyl isothiocyanate Specification

Propane,1-isothiocyanato-3-(methylthio)- (CAS NO.505-79-3) is also named as 1-Isothiocyanato-3-(methylthio)propane ; 3-Methylmercaptopropyl isothiocyanate ; 3-Methylthiopropyl isothiocyanate ; FEMA No. 3312 ; Isothiocyanic acid, 3-(methylthio)propyl ester .

Product Name

3-(Methylthio)propyl isothiocyanate

Synthetic route

3-(Methylthio)propyl isothiocyanate Chemical Properties

3-(Methylthio)propyl isothiocyanate Safety Profile

3-(Methylthio)propyl isothiocyanate Specification

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