2-(Phenylthio)acetonitrile

C₈H₇NSCAS 5219-61-4149.21 g/mol

Open in Covalent MOL file

Nitrile Sulfide

Properties

Molecular formula: C₈H₇NS
Molar mass: 149.21 g/mol
Exact mass: 149.0299 Da
Boiling point: 146–147 °C (at 14 Torr)
logP: 2.30Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Identifiers

CAS number

5219-61-4

SMILES

N#CCSc1ccccc1

InChIKey

QMJWPWCKRKHUNY-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Acetonitrile, 2-(phenylthio)-
Acetonitrile, (phenylthio)-
(Phenylthio)acetonitrile
Cyanomethyl phenyl sulfide
2-(Phenylsulfanyl)acetonitrile

Work with 2-(Phenylthio)acetonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1′-[Methylenebis(thio)]bis[benzene]3561-67-952 % similar 1,2-Bis(phenylthio)ethane622-20-852 % similar Ethyl phenyl sulfide622-38-852 % similar [(Chloromethyl)thio]benzene7205-91-646 % similar Benzyl phenyl sulfide831-91-446 % similar (Phenylthio)acetic acid103-04-843 % similar 2-Chloroethyl phenyl sulfide5535-49-943 % similar 2-(Phenylthio)ethanol699-12-743 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Methylbenzothiazole120-75-2 Tropeolin3012-37-1 2-Methylphenyl isothiocyanate614-69-7 3-Methylphenyl isothiocyanate621-30-7 P-Tolyl isothiocyanate622-59-3 Benzyl isothiocyanate622-78-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook