2-(4-(Methylthio)phenyl)acetonitrile

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

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation50% of notifiers
H411 Toxic to aquatic life with long lasting effects25% of notifiers
H413 May cause long lasting harmful effects to aquatic life25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

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

7 names

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

Work with 2-(4-(Methylthio)phenyl)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

1,4-Benzenediacetonitrile622-75-363 % similar 4-Methylphenylacetonitrile2947-61-755 % similar 4-Ethylphenylacetonitrile51632-28-155 % similar 4-(Trifluoromethylthio)phenylacetonitrile70124-90-255 % similar Benzyl cyanide140-29-452 % similar 4-Benzylphenylacetonitrile101096-72-450 % similar (4-Methoxyphenyl)acetonitrile104-47-250 % similar (4-Chlorophenyl)acetonitrile140-53-450 % similar

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

Same formula

2,3-Dimethylphenyl isothiocyanate1539-20-4 4-Ethylphenyl isothiocyanate18856-63-8 2,5-Dimethylphenyl isothiocyanate19241-15-7 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

Elsewhere

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