3,5-Bis(methylthio)isothiazole-4-carbonitrile

C₆H₆N₂S₃CAS 4886-13-9202.31 g/mol

Open in Covalent MOL file

Nitrile Sulfide

Properties

Molecular formula: C₆H₆N₂S₃
Molar mass: 202.31 g/mol
Exact mass: 201.9693 Da
logP: 2.46Crippen estimate
Polar surface area: 36.7 Å²
H-bond donors / acceptors: 0 / 5
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

4886-13-9

SMILES

CSC1=C(C(=NS1)SC)C#N

InChIKey

BDBFZCOZJOTIFS-UHFFFAOYSA-N

InChI

InChI=1S/C6H6N2S3/c1-9-5-4(3-7)6(10-2)11-8-5/h1-2H3

Weigh it out

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

Work with 3,5-Bis(methylthio)isothiazole-4-carbonitrile

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

5-Amino-3-methyl-4-isothiazolecarbonitrile41808-35-934 % similar 5,7-Bis(trifluoromethyl)-3-cyano-2-(methylthio)pyrazolo[1,5-A]pyrimidine174842-48-932 % similar 4-(Methylthio)benzonitrile21382-98-931 % similar 4-Amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile770-30-930 % similar

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

Elsewhere

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