(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-ol

• ChemBase ID: 240291
• Molecular Formular: C10H12OS
• Molecular Mass: 180.26668
• Monoisotopic Mass: 180.060886
• SMILES: c12c(SCCC[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1CCCSc2c1cccc2
• InChI: InChI=1S/C10H12OS/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6,9,11H,3,5,7H2/t9-/m0/s1
• InChIKey: KAFZCUFUJCWFTO-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-ol
• IUPAC Traditional name: (5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-ol
• Synonyms: (5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-ol

Database IDs

• MDL Number: MFCD22392104
• PubChem SID: 164296201
• PubChem CID: 827068

CALCULATED PROPERTIES

• Acid pKa: 14.340106
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1958997
• LogD (pH = 7.4): 2.1958997
• Log P: 2.1958997
• Molar Refractivity: 52.8932 cm^3
• Polarizability: 20.62835 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%