6-Methylbenzothiopyran-4(4H)-one supplier

Name
6-METHYLBENZOTHIOPYRAN-4(4H)-ONE
EINECS 230-114-8
CAS No. 6948-34-1
Article Data23
CAS DataBase
Density 1.2 g/cm³
Solubility
Melting Point 41-45 °C(lit.)
Formula C₁₀H₁₀OS
Boiling Point 326.2 °C at 760 mmHg
Molecular Weight 178.255
Flash Point 177 °C
Transport Information
Appearance
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Thiochroman-4-one,6-methyl- (6CI,8CI);6-Methylthiochroman-4-one;NSC 55761;
PSA 42.37000
LogP 2.67350

Synthetic route

: 13739-35-0
3-[(4-methylphenyl)thio]propionic acid

: 6948-34-1
6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
With sulfuric acid at 20℃; for 12h;	93%
With PPA for 0.0166667h; microwave irradiation;	85%
With sulfuric acid at 5 - 20℃;	70%

: 3-(p-tolylthio)propanoyl chloride

: 6948-34-1
6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
aluminium trichloride In carbon disulfide for 3h; Ambient temperature;	89%

: 7664-93-9
sulfuric acid

: 13739-35-0
3-[(4-methylphenyl)thio]propionic acid

: 6948-34-1
6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
at 20℃;

: 10486-08-5
sodium p-thiocresolate

: 6948-34-1
6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 85 percent / 0.06 h / microwave irradiation 2: 85 percent / polyphosphoric acid / 0.02 h / microwave irradiation View Scheme

: 106-45-6
para-thiocresol

: 6948-34-1
6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: NaOH-solution 2: concentrated sulfuric acid / 20 °C View Scheme
Multi-step reaction with 2 steps 1: NaOH-solution 2: concentrated sulfuric acid / 60 °C View Scheme
Multi-step reaction with 2 steps 1: sodium hydroxide / Microwave irradiation 2: sulfuric acid View Scheme

: 107-94-8
chloropropionic acid

: 106-45-6
para-thiocresol

: 6948-34-1
6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
Stage #1: chloropropionic acid; para-thiocresol With sodium hydroxide In water Stage #2: With sulfuric acid

: 6948-34-1
6-methyl-thiochroman-4-one

: C10H12OS

Conditions

Conditions	Yield
With formic acid; [RuCl2(hexamethylbenzene)]2; (S)-2-piperidinemethanethiol hydrochloride; triethylamine at 30℃; for 24h; Inert atmosphere; optical yield given as %ee; enantioselective reaction;	99%

: 6948-34-1
6-methyl-thiochroman-4-one

: 1253657-70-3
C10H12OS

Conditions

Conditions	Yield
With formic acid; [RuCl2(hexamethylbenzene)]2; (S)-2-piperidinemethanethiol hydrochloride; triethylamine at 30℃; for 24h; Inert atmosphere; optical yield given as %ee; enantioselective reaction;	99%
With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; sodium formate; chitosan In water; isopropyl alcohol at 20℃; for 46h; Green chemistry; enantioselective reaction;	n/a

: 6948-34-1
6-methyl-thiochroman-4-one

: 100-52-7
benzaldehyde

: 3-benzylidene-6-methylthiochroman-4-one

Conditions

Conditions	Yield
With potassium hydroxide In ethanol at 20℃; for 3h;	96%

: 6948-34-1
6-methyl-thiochroman-4-one

: 42244-87-1
6-methyl-4-oxothiochroman S-oxide

Conditions

Conditions	Yield
With dihydrogen peroxide at 70℃; for 1h;	93%
With dihydrogen peroxide; acetic acid
With dihydrogen peroxide; zinc dibromide In methanol; water at 20℃; for 6h; Air atmosphere;	45 %Chromat.

: 6948-34-1
6-methyl-thiochroman-4-one

: 107-13-1
acrylonitrile

: 3,3-di-(β-cyanoethyl)-6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
With potassium hydroxide In tert-butyl alcohol at 40 - 45℃; for 1h;	93%

: 6948-34-1
6-methyl-thiochroman-4-one

: 67580-56-7
3-bromo-6-methylthiochroman-4-one

Conditions

Conditions	Yield
With bromine; acetic acid at 40℃; for 4.16667h;	88%
With bromine; acetic acid at 20℃;
With carbon disulfide; bromine anschliessend Erwaermung auf 30grad;

: 6948-34-1
6-methyl-thiochroman-4-one

: 123-11-5
4-methoxy-benzaldehyde

: (E)-6-methyl-3-(4-methoxybenzylidene)thiochroman-4-one

Conditions

Conditions	Yield
With 1-butyl-3-methylimidazolium trifluoroacetate In ethanol for 0.05h; Microwave irradiation;	87.2%

: 6948-34-1
6-methyl-thiochroman-4-one

: 36016-40-7
mesitylenesulfonylhydroxylamine

: 2,4,6-Trimethyl-benzenesulfonate1-amino-6-methyl-4-oxo-thiochromanium;

Conditions

Conditions	Yield
In dichloromethane for 1h; Ambient temperature;	86%

: 6948-34-1
6-methyl-thiochroman-4-one

: (+)-6-methylthiochlomanon-4-one S-oxide

Conditions

Conditions	Yield
With C61H48AlClN2O2; dihydrogen peroxide In methanol at 25℃; for 24h; pH=7.4; aq. phosphate buffer; optical yield given as %ee; enantioselective reaction;	86%

: 6948-34-1
6-methyl-thiochroman-4-one

: 99-61-6
3-nitro-benzaldehyde

: (E)-6-methyl-3-(3-nitrobenzylidene)thiochroman-4-one

Conditions

Conditions	Yield
With 1-butyl-3-methylimidazolium trifluoroacetate In ethanol for 0.0333333h; Microwave irradiation;	85%

: 6948-34-1
6-methyl-thiochroman-4-one

: 79-19-6
thiosemicarbazide

: 27604-84-8
6-methylthiochroman-4-one thiosemicarbazone

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In methanol for 10h; Reflux;	77%

: 6948-34-1
6-methyl-thiochroman-4-one

: 37465-31-9
1,1-bis(diethylphosphono)ethylene

: [2-(3,4-Dihydro-6-methyl-4-oxo-2H-1-benzothiopyran-3-yl) ethylidene]bisphosphonic acid tetraethyl ester

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 50℃; for 40h;	76%

: 120-72-9
indole

: 6948-34-1
6-methyl-thiochroman-4-one

: 3,3'-(6-methylthiochroman-4,4-diyl)bis(1H-indole)

Conditions

Conditions	Yield
With dodecatungstosilic acid In ethanol Reagent/catalyst; Reflux;	70.9%

: 6948-34-1
6-methyl-thiochroman-4-one

: (R)-(-)-6-methyl-1-thiochroman-4-one S-oxide

Conditions

Conditions	Yield
With WAJ-7 (L75V-A82V-F87V-L262V-I263V-A264V-L437F) cytochrome P450-BM3 mutant; oxygen In aq. phosphate buffer at 30℃; for 24h; Enzymatic reaction; enantioselective reaction;	65%

: 6948-34-1
6-methyl-thiochroman-4-one

: 6773-29-1
dimethyl diazomalonate

A: 2-(6-Methyl-4-oxo-1λ4-thiochroman-1-ylidene)-malonic acid dimethyl ester

B: 77820-69-0
dimethyl 7-methyl-5-oxo-2,3,4,5-tetrahydro-1-benzothiepin-2,2-dicarboxylate

Conditions

Conditions	Yield
With copper(II) sulfate at 100 - 110℃; for 5h;	A n/a B 62%
With copper(II) sulfate at 100 - 110℃; for 5h; Title compound not separated from byproducts;

...Expand

: 6948-34-1
6-methyl-thiochroman-4-one

: 56605-49-3
6-methyl-1,1-dioxothiochroman-4-one

Conditions

Conditions	Yield
With dihydrogen peroxide; acetic acid In water for 2h; Reflux;	57%
With dihydrogen peroxide; acetic acid bei 20grad oder bei kurzem Kochen;
With dihydrogen peroxide In acetic acid

: 6948-34-1
6-methyl-thiochroman-4-one

: 127-65-1
chloroamine-T

A: 54756-17-1
6-methyl-1-(p-tolylsulphonylimino)thiochroman-4-one

B: 78073-12-8
7-methyl-2-p-tolylsulphonyl-2,3-dihydro-1,2-benzothiazepin-5(4H)-one

C: 42244-87-1
6-methyl-4-oxothiochroman S-oxide

Conditions

Conditions	Yield
With acetic acid In methanol at 0℃;	A 54% B 5% C 33%

...Expand

: 6948-34-1
6-methyl-thiochroman-4-one

A: 54756-17-1
6-methyl-1-(p-tolylsulphonylimino)thiochroman-4-one

B: 78073-12-8
7-methyl-2-p-tolylsulphonyl-2,3-dihydro-1,2-benzothiazepin-5(4H)-one

C: 42244-87-1
6-methyl-4-oxothiochroman S-oxide

Conditions

Conditions	Yield
With chloroamine-T; acetic acid In methanol at 0℃;	A 54% B 5% C 33%

...Expand

: 6948-34-1
6-methyl-thiochroman-4-one

: 50-00-0
formaldehyd

: 142882-71-1
3-dimethylaminomethyl-6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
With benzene anschliessend Erwaermen mit Dimethylamin-hydrochlorid;

: 6948-34-1
6-methyl-thiochroman-4-one

: 50-00-0
formaldehyd

: 142882-69-7
6-methyl-3-piperidinomethyl-thiochroman-4-one

Conditions

Conditions	Yield
With benzene anschliessend mit Piperidin-hydrochlorid und wenig Salzsaeure;

: 6948-34-1
6-methyl-thiochroman-4-one

: 50-00-0
formaldehyd

: 3-benzylaminomethyl-6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
With benzene anschliessend Erwaermen mit Benzylamin;

: 6948-34-1
6-methyl-thiochroman-4-one

: 871876-73-2
2,3-dimethyl-4-nitroso-aniline

: 3-(4-dimethylamino-phenylimino)-6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
With potassium hydroxide; ethanol

: 6948-34-1
6-methyl-thiochroman-4-one

: 100-52-7
benzaldehyde

: 3-benzylidene-6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
With hydrogenchloride
With hydrogen bromide; acetic acid

: 6948-34-1
6-methyl-thiochroman-4-one

: 100-52-7
benzaldehyde

: 3-benzyl-3-chloro-6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
With hydrogenchloride

: 6948-34-1
6-methyl-thiochroman-4-one

: phenylmagnesium bromide

: 6-Methyl-4-phenyl-thiochroman-4-ol

Conditions

Conditions	Yield
With diethyl ether

: 6948-34-1
6-methyl-thiochroman-4-one

: 1,1-dibromo-6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
With carbon disulfide; bromine
With bromine; acetic acid
With chloroform; bromine

: 6948-34-1
6-methyl-thiochroman-4-one

: 1076-31-9
6-methyl-4H-thiochromen-4-one

Conditions

Conditions	Yield
With phosphorus pentachloride; benzene Erwaermen des Reaktionsprodukts mit verd. Alkohol;
With phosphorus pentachloride In benzene for 2h; Reflux;
With N-chloro-succinimide In dichloromethane

: 6948-34-1
6-methyl-thiochroman-4-one

: 67580-55-6
3,3-dibromo-6-methyl-thiochroman-4-one

Conditions

Conditions	Yield
With bromine; acetic acid at 20℃;

6-Methylbenzothiopyran-4(4H)-one Specification

This chemical is called 6-Methylbenzothiopyran-4(4H)-one, and it can also be named as 6-Methylthiochroman-4-one. With the molecular formula of C₁₀H₁₀OS, its molecular weight is 178.25. The CAS registry number of this chemical is 6948-34-1.

Other characteristics of the 6-Methylbenzothiopyran-4(4H)-one can be summarised as followings: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 2.72; (5)ACD/BCF (pH 5.5): 69.03; (6)ACD/BCF (pH 7.4): 69.03; (7)ACD/KOC (pH 5.5): 721.07; (8)ACD/KOC (pH 7.4): 721.07; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 42.37 Å²; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 51.54 cm³; (15)Molar Volume: 148.5 cm³; (16)Polarizability: 20.43×10^-24cm³; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.2 g/cm³; (19)Flash Point: 177 °C; (20)Enthalpy of Vaporization: 56.84 kJ/mol; (21)Boiling Point: 326.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000219 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: Do not breathe dust. Avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
1.SMILES: O=C1c2c(SCC1)ccc(c2)C
2.InChI: InChI=1/C10H10OS/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-3,6H,4-5H2,1H3
3.InChIKey: BYWVVMGBFKFYMY-UHFFFAOYAF

Product Name

6-METHYLBENZOTHIOPYRAN-4(4H)-ONE

Synthetic route

6-Methylbenzothiopyran-4(4H)-one Specification

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