CAS No.32091-51-3,IFLAB-BB F1963-0009 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	32091-51-3
Name:	IFLAB-BB F1963-0009
Article Data:	13

Formula:	C₃H₃NOS
Molecular Weight:	101.129
Synonyms:	IFLAB-BB F1963-0009;3H-OXAZOLE-2-THIONE;2-mercaptooxazole;2(3H)-Oxazolethione
Density:	1.4 g/cm³
Melting Point:	108 °C
Boiling Point:	123.6 °C at 760 mmHg
Flash Point:	28.6 °C
PSA:	61.02000
LogP:	1.33720

Synthetic route

: 463-56-9
thiocyanic acid

: 621-63-6
glycoaldehyde diethyl acetal

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

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With hydrogenchloride In ethanol; water	30.8%

: 23147-58-2, 110822-84-9, 110822-85-0
glycolaldehyde dimer

: 463-56-9
thiocyanic acid

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

Conditions

Conditions	Yield
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

Conditions	Yield
In dimethylsulfoxide-d6; nitromethane; water	85.7%

...Expand

: 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

Conditions	Yield
With potassium carbonate In acetonitrile	82.7%

: 542-69-8
1-iodo-butane

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

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

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With sodium hydrogencarbonate

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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