chempirical

2-(Methylthio)benzonitrile

C8H7NSCAS 6609-54-7149.21 g/mol

Open in Covalent MOL file
SN
NitrileSulfide

Properties

Molecular formula
C8H7NS
Molar mass
149.21 g/mol
Exact mass
149.0299 Da
logP
2.28Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
6609-54-7
SMILES
CSC1=CC=CC=C1C#N
InChIKey
PXZSANDJGNKIIA-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3

Weigh it out

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

Work with 2-(Methylthio)benzonitrile

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

Phthalonitrile91-15-652 % similar 2-Bromothioanisole19614-16-546 % similar 2-Methylbenzonitrile529-19-146 % similar 2-(Methylthio)phenol1073-29-645 % similar 2-Chlorophenyl methyl sulfide17733-22-145 % similar 2-(Methylthio)aniline2987-53-345 % similar 1-Iodo-2-methylsulfanylbenzene33775-94-945 % similar 2-Fluorothioanisole655-20-945 % similar

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

Same formula

2-Methylbenzothiazole120-75-2 Benzo(b)thiophen-5-amine20532-28-9 4-(Methylthio)benzonitrile21382-98-9 Tropeolin3012-37-1 2-(Phenylthio)acetonitrile5219-61-4 2-Methylphenyl isothiocyanate614-69-7 3-Methylphenyl isothiocyanate621-30-7 p-Tolyl isothiocyanate622-59-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook