1,3-benzothiazole-2-carbonitrile

• ChemBase ID: 36960
• Molecular Formular: C8H4N2S
• Molecular Mass: 160.19576
• Monoisotopic Mass: 160.00951914
• SMILES: c1ccc2c(c1)nc(s2)C#N
• Canonical SMILES: N#Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C8H4N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H
• InChIKey: UYHQUNLVWOAJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-2-carbonitrile
• IUPAC Traditional name: 1,3-benzothiazole-2-carbonitrile
• Synonyms: 1,3-Benzothiazole-2-carbonitrile

Database IDs

• MDL Number: MFCD08848199
• PubChem SID: 161000267
• PubChem CID: 638560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.347113
• LogD (pH = 7.4): 2.347113
• Log P: 2.347113
• Molar Refractivity: 42.3275 cm^3
• Polarizability: 17.47728 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false