4-(Methylthio)benzeneacetonitrile

C₉H₉NSCAS 38746-92-8163.24 g/mol

Open in Covalent MOL file

Nitrile Sulfide

Properties

Molecular formula: C₉H₉NS
Molar mass: 163.24 g/mol
Exact mass: 163.0456 Da
Melting point: 40.5–41.5 °C
Boiling point: 120.5–127.5 °C (at 1 Torr)
logP: 2.47Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Identifiers

CAS number

38746-92-8

SMILES

CSc1ccc(CC#N)cc1

InChIKey

BBPATOFBGJZMJM-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NS/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

6 names

Benzeneacetonitrile, 4-(methylthio)-
Acetonitrile, [p-(methylthio)phenyl]-
p-(Methylthio)phenylacetonitrile
[4-(Methylthio)phenyl]acetonitrile
4-Methylsulfanylphenylacetonitrile
2-[4-(Methylsulfanyl)phenyl]acetonitrile

Work with 4-(Methylthio)benzeneacetonitrile

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

1,4-Benzenediacetonitrile622-75-363 % similar 4-Methylphenylacetonitrile2947-61-755 % similar (4-Chlorophenyl)acetonitrile140-53-450 % similar 4-Hydroxybenzyl cyanide14191-95-850 % similar (4-Bromophenyl)acetonitrile16532-79-950 % similar (4-tert-Butylphenyl)acetonitrile3288-99-150 % similar 4-(Methylthio)benzenemethanol3446-90-050 % similar 4-Aminobenzeneacetonitrile3544-25-050 % similar

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

Same formula

2,3-Dimethylphenyl isothiocyanate1539-20-4 2-Isothiocyanato-1,3-dimethylbenzene19241-16-8 4-Isothiocyanato-1,2-dimethylbenzene19241-17-9 1-Ethyl-2-isothiocyanatobenzene19241-19-1 3-Ethylphenyl isothiocyanate19241-20-4 Phenethyl isothiocyanate2257-09-2 2,6-Dimethylbenzothiazole2941-71-1 (1-Isothiocyanatoethyl)benzene32393-32-1

Elsewhere

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