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

• ChemBase ID: 286381
• Molecular Formular: C10H9ClOS
• Molecular Mass: 212.69586
• Monoisotopic Mass: 212.00626359
• SMILES: c12C(=O)CCCSc1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)CCCS2
• InChI: InChI=1S/C10H9ClOS/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2
• InChIKey: IFQZQOUBWXDUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-one
• IUPAC Traditional name: 7-chloro-3,4-dihydro-2H-1-benzothiepin-5-one
• Synonyms: 7-chloro-2,3,4,5-tetrahydro-1-benzothiepin-5-one

Database IDs

• MDL Number: MFCD11207703
• PubChem SID: 180671912
• PubChem CID: 12674302

CALCULATED PROPERTIES

• Acid pKa: 15.932329
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8863802
• LogD (pH = 7.4): 2.8863802
• Log P: 2.8863802
• Molar Refractivity: 56.969 cm^3
• Polarizability: 21.931437 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%