Product Name

  • Name

    IFLAB-BB F1963-0009

  • EINECS
  • CAS No. 32091-51-3
  • Article Data13
  • CAS DataBase
  • Density 1.4 g/cm3
  • Solubility
  • Melting Point 108 °C
  • Formula C3H3NOS
  • Boiling Point 123.6 °C at 760 mmHg
  • Molecular Weight 101.129
  • Flash Point 28.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 32091-51-3 (IFLAB-BB F1963-0009)
  • Hazard Symbols
  • Synonyms IFLAB-BB F1963-0009;3H-OXAZOLE-2-THIONE;2-mercaptooxazole;2(3H)-Oxazolethione
  • PSA 61.02000
  • LogP 1.33720

Synthetic route

thiocyanic acid
463-56-9

thiocyanic acid

glycoaldehyde diethyl acetal
621-63-6

glycoaldehyde diethyl acetal

2-mercapto-1,3-oxazole
32091-51-3

2-mercapto-1,3-oxazole

Conditions
ConditionsYield
In acetonitrile for 4h; Heating;100%
potassium thioacyanate
333-20-0

potassium thioacyanate

glycoaldehyde diethyl acetal
621-63-6

glycoaldehyde diethyl acetal

2-mercapto-1,3-oxazole
32091-51-3

2-mercapto-1,3-oxazole

Conditions
ConditionsYield
Stage #1: potassium thioacyanate With hydrogenchloride In acetonitrile at 20℃; for 0.5h; Inert atmosphere;
Stage #2: glycoaldehyde diethyl acetal In acetonitrile for 4h; Reflux;
86%
dihydroxyfumaric acid
133-38-0

dihydroxyfumaric acid

Glycolaldehyde
141-46-8

Glycolaldehyde

2-mercapto-1,3-oxazole
32091-51-3

2-mercapto-1,3-oxazole

Conditions
ConditionsYield
With hydrogenchloride In ethanol; water30.8%
thiocyanic acid
463-56-9

thiocyanic acid

2-mercapto-1,3-oxazole
32091-51-3

2-mercapto-1,3-oxazole

Conditions
ConditionsYield
for 4h; Heating / reflux;
cephalosporanic acid
4704-60-3

cephalosporanic acid

7-((tetrazol-1'-yl)acetylamino)-3-acetyloxymethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
32510-61-5

7-((tetrazol-1'-yl)acetylamino)-3-acetyloxymethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2-mercapto-1,3-oxazole
32091-51-3

2-mercapto-1,3-oxazole

3-((2-OXAZOLYLTHIO)METHYL)-7-(2-(1H-TETRAZOL-1-YL)ACETAMIDO)-3CEPHEM-4-CARBOXYLIC ACID

3-((2-OXAZOLYLTHIO)METHYL)-7-(2-(1H-TETRAZOL-1-YL)ACETAMIDO)-3CEPHEM-4-CARBOXYLIC ACID

Conditions
ConditionsYield
In dimethylsulfoxide-d6; nitromethane; water85.7%
1,1,2-trifluoro-4-bromobut-1-ene
10493-44-4

1,1,2-trifluoro-4-bromobut-1-ene

2-mercapto-1,3-oxazole
32091-51-3

2-mercapto-1,3-oxazole

2-(3,4,4-trifluoro-3-butenylthio)oxazole
359631-01-9

2-(3,4,4-trifluoro-3-butenylthio)oxazole

Conditions
ConditionsYield
With potassium carbonate In acetonitrile82.7%
1-iodo-butane
542-69-8

1-iodo-butane

2-mercapto-1,3-oxazole
32091-51-3

2-mercapto-1,3-oxazole

2-(n-butylthio)oxazole
620632-04-4

2-(n-butylthio)oxazole

Conditions
ConditionsYield
Stage #1: 2-mercapto-1,3-oxazole With potassium hydride In tetrahydrofuran at -60℃; for 0.5h;
Stage #2: 1-iodo-butane In tetrahydrofuran at 20℃; for 2h; Further stages.;
79%
Stage #1: 2-mercapto-1,3-oxazole With potassium hydride In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere;
Stage #2: 1-iodo-butane In tetrahydrofuran at -78 - 20℃; for 3.5h; Inert atmosphere;
74%
2-mercapto-1,3-oxazole
32091-51-3

2-mercapto-1,3-oxazole

methyl iodide
74-88-4

methyl iodide

2-(methylthio)oxazole
201017-90-5

2-(methylthio)oxazole

Conditions
ConditionsYield
Stage #1: 2-mercapto-1,3-oxazole With potassium hydride In tetrahydrofuran at -60℃; for 0.5h; Inert atmosphere;
Stage #2: methyl iodide In tetrahydrofuran at -60℃; for 3.5h; Inert atmosphere;
69%
iodomethane-d3
865-50-9

iodomethane-d3

2-mercapto-1,3-oxazole
32091-51-3

2-mercapto-1,3-oxazole

2-(trideuterothiomethyl)oxazole
1268685-67-1

2-(trideuterothiomethyl)oxazole

Conditions
ConditionsYield
Stage #1: 2-mercapto-1,3-oxazole With potassium hydride In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere;
Stage #2: iodomethane-d3 In tetrahydrofuran at -78 - 20℃; for 3.5h; Inert atmosphere;
51%
3-(acetoxymethyl)-7-[2-[(2,5-dichlorophenyl)thio]acetamido]-3-cephem-4-carboxylic acid

3-(acetoxymethyl)-7-[2-[(2,5-dichlorophenyl)thio]acetamido]-3-cephem-4-carboxylic acid

2-mercapto-1,3-oxazole
32091-51-3

2-mercapto-1,3-oxazole

7-[2-[(2,5-dichlorophenyl)thio]acetamido]-3-[(2-oxazolyl)thiomethyl]-3-cephem-4-carboxylic acid

7-[2-[(2,5-dichlorophenyl)thio]acetamido]-3-[(2-oxazolyl)thiomethyl]-3-cephem-4-carboxylic acid

Conditions
ConditionsYield
With sodium hydrogencarbonate
2-(3-bromopropyl)isoindole-1,3-dione
5460-29-7

2-(3-bromopropyl)isoindole-1,3-dione

2-mercapto-1,3-oxazole
32091-51-3

2-mercapto-1,3-oxazole

A

oxazol
288-42-6

oxazol

B

N-(3-oxazol-2-ylsulfanyl-propyl)-phthalimide
38585-54-5

N-(3-oxazol-2-ylsulfanyl-propyl)-phthalimide

Conditions
ConditionsYield
With sodium ethanolate; sodium In ethanol
With sodium ethanolate; sodium In ethanol
With sodium ethanolate; sodium In ethanol

2(3H)-Oxazolethione Specification

This chemical is called 2(3H)-Oxazolethione, and its systematic name is 1,3-oxazole-2(3H)-thione. With the molecular formula of C3H3NOS, its molecular weight is 101.13. The CAS registry number of this chemical is 32091-51-3.

Other characteristics of the 2(3H)-Oxazolethione can be summarised as followings: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/LogD (pH 7.4): 0.54; (5)ACD/BCF (pH 5.5): 1.53; (6)ACD/BCF (pH 7.4): 1.51; (7)ACD/KOC (pH 5.5): 47.16; (8)ACD/KOC (pH 7.4): 46.67; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 44.56 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 26.3 cm3; (15)Molar Volume: 71.8 cm3; (16)Polarizability: 10.42×10-24cm3; (17)Surface Tension: 64.1 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 28.6 °C; (20)Enthalpy of Vaporization: 36.16 kJ/mol; (21)Boiling Point: 123.6 °C at 760 mmHg; (22)Vapour Pressure: 13.2 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: S=C1O\C=C/N1
2.InChI: InChI=1/C3H3NOS/c6-3-4-1-2-5-3/h1-2H,(H,4,6)
3.InChIKey: CLEJZSNZYFJMKD-UHFFFAOYAB

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