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

• ChemBase ID: 240456
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: S1c2c(CNCC1)cccc2
• Canonical SMILES: C1CSc2c(CN1)cccc2
• InChI: InChI=1S/C9H11NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10H,5-7H2
• InChIKey: SUBDEKBXSIKCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1,4-benzothiazepine
• IUPAC Traditional name: 2,3,4,5-tetrahydro-1,4-benzothiazepine
• Synonyms: 2,3,4,5-Tetrahydrobenzo[f][1,4]thiazepine; 2,3,4,5-tetrahydro-1,4-benzothiazepine

Database IDs

• CAS Number: 58980-39-5
• MDL Number: MFCD13194723
• PubChem SID: 164296366
• PubChem CID: 12269106

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3156545
• LogD (pH = 7.4): 0.14607733
• Log P: 1.7286015
• Molar Refractivity: 50.2991 cm^3
• Polarizability: 19.719316 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.935

Product Information

• Purity: 95%; 95+%