1λ6,4-thiazepane-1,1-dione hydrochloride

• ChemBase ID: 272816
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: S1(=O)(=O)CCNCCC1.Cl
• Canonical SMILES: O=S1(=O)CCNCCC1.Cl
• InChI: InChI=1S/C5H11NO2S.ClH/c7-9(8)4-1-2-6-3-5-9;/h6H,1-5H2;1H
• InChIKey: UGGYXKVHVSBKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^6,4-thiazepane-1,1-dione hydrochloride
• IUPAC Traditional name: 1λ^6,4-thiazepane-1,1-dione hydrochloride
• Synonyms: 1,4-thiazepane 1,1-dioxide hydrochloride

Database IDs

• MDL Number: MFCD18380761
• PubChem SID: 164328726
• PubChem CID: 50988779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.283468
• LogD (pH = 7.4): -1.501571
• Log P: -1.472562
• Molar Refractivity: 35.5742 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): -1.55

Product Information

• Purity: 95%