2,7-dihydrothiepine

• ChemBase ID: 125238
• Molecular Formular: C6H8S
• Molecular Mass: 112.19272
• Monoisotopic Mass: 112.03467126
• SMILES: S1CC=CC=CC1
• Canonical SMILES: C1SCC=CC=C1
• InChI: InChI=1S/C6H8S/c1-2-4-6-7-5-3-1/h1-4H,5-6H2
• InChIKey: PHKNVGRJVJKPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dihydrothiepine
• IUPAC Traditional name: 2,7-dihydrothiepine
• Synonyms: 2,7-dihydrothiepin; 2,7-Dihydrothiepine

Database IDs

• CAS Number: 37996-47-7
• PubChem SID: 162219588
• PubChem CID: 640541
• Chemspider ID: 555890
• Wikipedia Title: 2,7-Dihydrothiepine

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.89893
• LogD (pH = 7.4): 1.89893
• Log P: 1.89893
• Molar Refractivity: 37.6583 cm^3
• Polarizability: 13.662349 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true