5-phenyl-1,3-thiazole-2-carbonitrile

• ChemBase ID: 292293
• Molecular Formular: C10H6N2S
• Molecular Mass: 186.23304
• Monoisotopic Mass: 186.0251692
• SMILES: N#Cc1ncc(s1)c1ccccc1
• Canonical SMILES: N#Cc1ncc(s1)c1ccccc1
• InChI: InChI=1S/C10H6N2S/c11-6-10-12-7-9(13-10)8-4-2-1-3-5-8/h1-5,7H
• InChIKey: NMASKEKEMZPIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3-thiazole-2-carbonitrile
• IUPAC Traditional name: 5-phenyl-1,3-thiazole-2-carbonitrile
• Synonyms: 5-Phenylthiazole-2-carbonitrile

Database IDs

• CAS Number: 1316218-36-6
• PubChem SID: 180677824
• PubChem CID: 70701089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5096111
• LogD (pH = 7.4): 2.5096111
• Log P: 2.5096111
• Molar Refractivity: 51.3855 cm^3
• Polarizability: 20.921555 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%