1,4-thiazepane hydrochloride

• ChemBase ID: 65383
• Molecular Formular: C5H12ClNS
• Molecular Mass: 153.67348
• Monoisotopic Mass: 153.03789807
• SMILES: S1CCNCCC1.Cl
• Canonical SMILES: C1CNCCSC1.Cl
• InChI: InChI=1S/C5H11NS.ClH/c1-2-6-3-5-7-4-1;/h6H,1-5H2;1H
• InChIKey: ZLVNOTVFTHJKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-thiazepane hydrochloride
• IUPAC Traditional name: 1,4-thiazepane hydrochloride
• Synonyms: Hexahydro-1,4-thiazepine hydrochloride; 1,4-thiazepane hydrochloride

Database IDs

• CAS Number: 108724-14-7
• MDL Number: MFCD11111967
• PubChem SID: 162031122
• PubChem CID: 42945026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8338234
• LogD (pH = 7.4): -2.1166131
• Log P: 0.3841475
• Molar Refractivity: 34.7649 cm^3
• Polarizability: 13.803723 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.545

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%