3-amino-N-(1,1-dioxo-1λ6-thiolan-3-yl)propanamide hydrochloride

• ChemBase ID: 257526
• Molecular Formular: C7H15ClN2O3S
• Molecular Mass: 242.7236
• Monoisotopic Mass: 242.04919103
• SMILES: S1(=O)(=O)CC(NC(=O)CCN)CC1.Cl
• Canonical SMILES: NCCC(=O)NC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C7H14N2O3S.ClH/c8-3-1-7(10)9-6-2-4-13(11,12)5-6;/h6H,1-5,8H2,(H,9,10);1H
• InChIKey: VMTAVJWTMULWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(1,1-dioxo-1λ^6-thiolan-3-yl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(1,1-dioxo-1λ^6-thiolan-3-yl)propanamide hydrochloride
• Synonyms: 3-amino-N-(1,1-dioxidotetrahydrothien-3-yl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD11505476
• PubChem SID: 164313436
• PubChem CID: 42943455

CALCULATED PROPERTIES

• Acid pKa: 15.027766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.5311275
• LogD (pH = 7.4): -4.0495987
• Log P: -2.7136457
• Molar Refractivity: 47.9727 cm^3
• Polarizability: 19.89596 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.295

Product Information

• Purity: 95%