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2(3H)-Oxazolethione

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Name

2(3H)-Oxazolethione

EINECS N/A
CAS No. 32091-51-3 Density 1.4 g/cm3
PSA 61.02000 LogP 1.33720
Solubility N/A 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 N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 32091-51-3 (IFLAB-BB F1963-0009) Hazard Symbols N/A
Synonyms

IFLAB-BB F1963-0009;3H-OXAZOLE-2-THIONE;2-mercaptooxazole;2(3H)-Oxazolethione

Article Data 13

2(3H)-Oxazolethione Synthetic route

463-56-9

thiocyanic acid

621-63-6

glycoaldehyde diethyl acetal

32091-51-3

2-mercapto-1,3-oxazole

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

potassium thioacyanate

621-63-6

glycoaldehyde diethyl acetal

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%
133-38-0

dihydroxyfumaric acid

141-46-8

Glycolaldehyde

32091-51-3

2-mercapto-1,3-oxazole

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

thiocyanic acid

32091-51-3

2-mercapto-1,3-oxazole

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

cephalosporanic 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

32091-51-3

2-mercapto-1,3-oxazole

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

Conditions
ConditionsYield
In dimethylsulfoxide-d6; nitromethane; water85.7%
10493-44-4

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

32091-51-3

2-mercapto-1,3-oxazole

359631-01-9

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

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

1-iodo-butane

32091-51-3

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

2-mercapto-1,3-oxazole

74-88-4

methyl iodide

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%
865-50-9

iodomethane-d3

32091-51-3

2-mercapto-1,3-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

32091-51-3

2-mercapto-1,3-oxazole

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

Conditions
ConditionsYield
With sodium hydrogencarbonate

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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