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

• ChemBase ID: 257493
• Molecular Formular: C6H13ClN2O3S
• Molecular Mass: 228.69702
• Monoisotopic Mass: 228.03354097
• SMILES: S1(=O)(=O)CC(NC(=O)CN)CC1.Cl
• Canonical SMILES: NCC(=O)NC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C6H12N2O3S.ClH/c7-3-6(9)8-5-1-2-12(10,11)4-5;/h5H,1-4,7H2,(H,8,9);1H
• InChIKey: VEVKEBOWCHDWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide hydrochloride
• Synonyms: 2-amino-N-(1,1-dioxidotetrahydrothien-3-yl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD11505457
• PubChem SID: 164313403
• PubChem CID: 42913699

CALCULATED PROPERTIES

• Acid pKa: 14.674827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.1274943
• LogD (pH = 7.4): -3.452618
• Log P: -2.9506586
• Molar Refractivity: 43.2733 cm^3
• Polarizability: 18.075214 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.569

Product Information

• Purity: 95%