Methylthioacetonitrile

C₃H₅NSCAS 35120-10-687.14 g/mol

Open in Covalent MOL file

Nitrile Sulfide

Properties

Molecular formula: C₃H₅NS
Molar mass: 87.14 g/mol
Exact mass: 87.0143 Da
Boiling point: 74.5 °C (at 20 Torr)
logP: 0.87Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 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

35120-10-6

SMILES

CSCC#N

InChIKey

ZRIGDBVSVFSVLL-UHFFFAOYSA-N

InChI

InChI=1S/C3H5NS/c1-5-3-2-4/h3H2,1H3

Weigh it out

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

Names and synonyms

8 names

2-(Methylthio)acetonitrile
Acetonitrile, 2-(methylthio)-
Acetonitrile, (methylthio)-
(Methylthio)acetonitrile
Cyanomethyl methyl sulfide
NSC 207831
2-(Methylsulfanyl)acetonitrile
2-Methylsulfanylacetonitrile

Work with Methylthioacetonitrile

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

Methoxyacetonitrile1738-36-936 % similar Propionitrile107-12-035 % similar 2-(Phenylthio)acetonitrile5219-61-435 % similar Malononitrile109-77-333 % similar Succinonitrile110-61-233 % similar 3-Methoxypropionitrile110-67-833 % similar 2,4-Dithiapentane1618-26-433 % similar N-Methylaminoacetonitrile hydrochloride25808-30-432 % similar

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

Same formula

Ethyl isothiocyanate542-85-8 Ethyl thiocyanate542-90-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook