methyl 3-[(1,1-dioxo-1λ6-thiolan-3-yl)amino]propanoate hydrochloride

• ChemBase ID: 122584
• Molecular Formular: C8H16ClNO4S
• Molecular Mass: 257.73494
• Monoisotopic Mass: 257.04885668
• SMILES: S1(=O)(=O)CC(CC1)NCCC(=O)OC.Cl
• Canonical SMILES: COC(=O)CCNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C8H15NO4S.ClH/c1-13-8(10)2-4-9-7-3-5-14(11,12)6-7;/h7,9H,2-6H2,1H3;1H
• InChIKey: RIZGWILPUUAOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216937
• PubChem CID: 45370266

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.083875
• LogD (pH = 7.4): -2.350432
• Log P: -1.5519048
• Molar Refractivity: 50.7975 cm^3
• Polarizability: 21.30355 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl