(4-Chlorophenylthio)acetonitrile

C₈H₆ClNSCAS 18527-19-0183.65 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Sulfide

Properties

Molecular formula: C₈H₆ClNS
Molar mass: 183.65 g/mol
Exact mass: 182.9909 Da
logP: 2.96Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H332 Harmful if inhaled20% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

18527-19-0

SMILES

C1=CC(=CC=C1SCC#N)Cl

InChIKey

WZXBUVDTYAPXOQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2

Weigh it out

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

Work with (4-Chlorophenylthio)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

2-(Phenylthio)acetonitrile5219-61-463 % similar (4-Fluorophenylthio)acetonitrile18527-21-460 % similar Chlorbenside103-17-350 % similar (4-Chlorophenyl)acetonitrile140-53-450 % similar 1-[(4-Chlorophenyl)thio]-2-propanone25784-83-246 % similar 2-((4-Chlorophenyl)sulfanyl)acetic acid3405-88-746 % similar 2-(4-Chlorophenoxy)acetonitrile3598-13-845 % similar Bis(p-chlorophenyl)disulfide1142-19-444 % similar

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

Same formula

5-Chloro-2-methylbenzothiazole1006-99-1 1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-7 2-Chloro-6-methylphenyl isothiocyanate19241-34-0 3-Chloro-o-tolyl isothiocyanate19241-35-1 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-2 3-Chloro-4-methylphenyl isothiocyanate19241-37-3 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-9 2-Chloro-6-methylbenzothiazole3507-26-4

Elsewhere

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