thiepine

• ChemBase ID: 129854
• Molecular Formular: C6H6S
• Molecular Mass: 110.17684
• Monoisotopic Mass: 110.01902119
• SMILES: S1C=CC=CC=C1
• Canonical SMILES: C1=CC=CC=CS1
• InChI: InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H
• InChIKey: BISQTCXKVNCDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiepine
• IUPAC Traditional name: thiepine
• Synonyms: Thiatropilidene; Thiepin; Thiepine

Database IDs

• CAS Number: 291-72-5
• PubChem SID: 162224140
• PubChem CID: 12444286
• Chemspider ID: 13299847
• Wikipedia Title: Thiepine

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.4044731
• LogD (pH = 7.4): 1.4044731
• Log P: 1.4044731
• Molar Refractivity: 37.4195 cm^3
• Polarizability: 13.442597 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true