3-[(2-carbamoylethyl)disulfanyl]propanamide

• ChemBase ID: 82640
• Molecular Formular: C6H12N2O2S2
• Molecular Mass: 208.30168
• Monoisotopic Mass: 208.03401963
• SMILES: O=C(CCSSCCC(=O)N)N
• Canonical SMILES: NC(=O)CCSSCCC(=O)N
• InChI: InChI=1S/C6H12N2O2S2/c7-5(9)1-3-11-12-4-2-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)
• InChIKey: GJXCLGKEGAGUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-carbamoylethyl)disulfanyl]propanamide
• IUPAC Traditional name: 3-[(2-carbamoylethyl)disulfanyl]propanamide
• Synonyms: 3-[(3-amino-3-oxopropyl)dithio]propanamide

Database IDs

• CAS Number: 1002-19-3
• MDL Number: MFCD00052129
• PubChem SID: 162069759
• PubChem CID: 160557

CALCULATED PROPERTIES

• Acid pKa: 15.807313
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.88528603
• LogD (pH = 7.4): -0.8852859
• Log P: -0.8852859
• Molar Refractivity: 52.304 cm^3
• Polarizability: 20.425272 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%