1,2,4,5-tetrahydro-3-benzothiepin-1-one

• ChemBase ID: 237812
• Molecular Formular: C10H10OS
• Molecular Mass: 178.2508
• Monoisotopic Mass: 178.04523594
• SMILES: c12C(=O)CSCCc1cccc2
• Canonical SMILES: O=C1CSCCc2c1cccc2
• InChI: InChI=1S/C10H10OS/c11-10-7-12-6-5-8-3-1-2-4-9(8)10/h1-4H,5-7H2
• InChIKey: RCTIOGJZWWWRBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrahydro-3-benzothiepin-1-one
• IUPAC Traditional name: 4,5-dihydro-2H-3-benzothiepin-1-one
• Synonyms: 1,2,4,5-tetrahydro-3-benzothiepin-1-one

Database IDs

• MDL Number: MFCD22375268
• PubChem SID: 164293722
• PubChem CID: 260145

CALCULATED PROPERTIES

• Acid pKa: 15.395552
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0805786
• LogD (pH = 7.4): 2.0805786
• Log P: 2.0805786
• Molar Refractivity: 52.2998 cm^3
• Polarizability: 20.004368 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.085

Product Information

• Purity: 95%