4-[(1,1-dioxo-1λ6-thiolan-3-yl)amino]butanoic acid hydrochloride

• ChemBase ID: 124897
• Molecular Formular: C8H16ClNO4S
• Molecular Mass: 257.73494
• Monoisotopic Mass: 257.04885668
• SMILES: S1(=O)(=O)CC(CC1)NCCCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCCNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C8H15NO4S.ClH/c10-8(11)2-1-4-9-7-3-5-14(12,13)6-7;/h7,9H,1-6H2,(H,10,11);1H
• InChIKey: FDMHWOXRUVPNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]butanoic acid hydrochloride
• IUPAC Traditional name: 4-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]butanoic acid hydrochloride
• Synonyms: 4-((1,1-dioxidotetrahydrothiophen-3-yl)amino)butanoic acid hydrochloride

Database IDs

• PubChem SID: 162219250
• PubChem CID: 52997053

CALCULATED PROPERTIES

• Acid pKa: 3.6524367
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.885192
• LogD (pH = 7.4): -3.890206
• Log P: -3.8820062
• Molar Refractivity: 50.7834 cm^3
• Polarizability: 21.066273 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl