3-(Methylthio)phenyl isothiocyanate

C₈H₇NS₂CAS 51333-80-3181.27 g/mol

Open in Covalent MOL file

Isothiocyanate Sulfide

Properties

Molecular formula: C₈H₇NS₂
Molar mass: 181.27 g/mol
Exact mass: 181.0020 Da
logP: 3.14Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

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

51333-80-3

SMILES

CSC1=CC=CC(=C1)N=C=S

InChIKey

IHKAGFVCXPFGRP-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NS2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3

Weigh it out

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

Work with 3-(Methylthio)phenyl isothiocyanate

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

3-(Methylthio)phenyl isocyanate28479-19-867 % similar 3-Methylphenyl isothiocyanate621-30-756 % similar 3-Chlorophenyl isothiocyanate2392-68-953 % similar 3-Fluorophenyl isothiocyanate404-72-853 % similar 3-Bromophenyl isothiocyanate2131-59-151 % similar 3-Iodophenylisothiocyanate3125-73-351 % similar 3-Ethylphenyl isothiocyanate19241-20-451 % similar N-[3-(Methylthio)phenyl]acetamide2524-78-951 % similar

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

Same formula

2-(Methylthio)benzothiazole615-22-5

Elsewhere

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