2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 28614
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: N1c2c(SCCC1)cccc2
• Canonical SMILES: C1CSc2c(NC1)cccc2
• InChI: InChI=1S/C9H11NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5,10H,3,6-7H2
• InChIKey: XSLBWZNMWUEVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2,3,4,5-tetrahydro-1,5-benzothiazepine
• Synonyms: 2,3,4,5-Tetrahydro-1,5-benzothiazepine

Database IDs

• CAS Number: 40358-33-6
• MDL Number: MFCD06364981
• PubChem SID: 160991921
• PubChem CID: 93963

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8307827
• LogD (pH = 7.4): 1.8585323
• Log P: 1.8588979
• Molar Refractivity: 51.9563 cm^3
• Polarizability: 19.323154 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22 - 24°C
• Hydrophobicity(logP): 2.275

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%