2-amino-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]propanamide hydrochloride

• ChemBase ID: 267606
• Molecular Formular: C8H17ClN2O3S
• Molecular Mass: 256.75018
• Monoisotopic Mass: 256.06484109
• SMILES: S1(=O)(=O)CC(CNC(=O)C(N)C)CC1.Cl
• Canonical SMILES: O=C(C(N)C)NCC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C8H16N2O3S.ClH/c1-6(9)8(11)10-4-7-2-3-14(12,13)5-7;/h6-7H,2-5,9H2,1H3,(H,10,11);1H
• InChIKey: IZCDYLOUNSYSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]propanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]propanamide hydrochloride
• Synonyms: 2-amino-N-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)methyl]propanamide hydrochloride

Database IDs

• MDL Number: MFCD16547592
• PubChem SID: 164323516
• PubChem CID: 47003053

CALCULATED PROPERTIES

• Acid pKa: 15.018471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.645202
• LogD (pH = 7.4): -2.9509153
• Log P: -2.2643456
• Molar Refractivity: 53.1644 cm^3
• Polarizability: 21.72027 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.984

Product Information

• Purity: 95%