2-[(carbamoylmethyl)disulfanyl]acetamide

• ChemBase ID: 81586
• Molecular Formular: C4H8N2O2S2
• Molecular Mass: 180.24852
• Monoisotopic Mass: 180.00271951
• SMILES: O=C(CSSCC(=O)N)N
• Canonical SMILES: NC(=O)CSSCC(=O)N
• InChI: InChI=1S/C4H8N2O2S2/c5-3(7)1-9-10-2-4(6)8/h1-2H2,(H2,5,7)(H2,6,8)
• InChIKey: WFVWTLVPOUCKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carbamoylmethyl)disulfanyl]acetamide
• IUPAC Traditional name: acetamide, 2,2'-dithiodi-
• Synonyms: 2-[(2-amino-2-oxoethyl)dithio]acetamide

Database IDs

• MDL Number: MFCD00122161
• PubChem SID: 162068705
• PubChem CID: 47077

CALCULATED PROPERTIES

• Acid pKa: 15.376924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4626083
• LogD (pH = 7.4): -1.4626083
• Log P: -1.4626083
• Molar Refractivity: 42.794 cm^3
• Polarizability: 16.78277 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true