Basic information
- CAS
221006-20-8- Standard SMILES
CSc1nsc(-c2ccccc2)c1C#N- InChIKey
ZPMLIDDJACUALQ-UHFFFAOYSA-N- Molecular formula
- C11H8N2S2
- Average molar mass
- 232.3 g/mol
- Monoisotopic mass
- 232.01289061
Names & identifiers
- Preferred name
- 4-Isothiazolecarbonitrile, 3-(methylthio)-5-phenyl-
- IUPAC
- 3-methylsulfanyl-5-phenyl-1,2-thiazole-4-carbonitrile
Names & synonyms
IS-2815QI834QR4-Isothiazolecarbonitrile, 3-(methylthio)-5-phenyl-UNII-815QI834QR221006-20-8SCHEMBL293495793-(Methylthio)-5-phenylisothiazole-4-carbonitrile3-methylsulfanyl-5-phenyl-isothiazole-4-carbonitrileQ27269211
Database identifiers
- CAS
221006-20-8- PubChem CID
- 512965
- UNII
- 815QI834QR
- Nikkaji
- J1.320.612K
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 90.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 255
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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