2-[(carbamoylmethyl)sulfanyl]acetamide

• ChemBase ID: 296039
• Molecular Formular: C4H8N2O2S
• Molecular Mass: 148.18352
• Monoisotopic Mass: 148.03064851
• SMILES: S(CC(=O)N)CC(=O)N
• Canonical SMILES: NC(=O)CSCC(=O)N
• InChI: InChI=1S/C4H8N2O2S/c5-3(7)1-9-2-4(6)8/h1-2H2,(H2,5,7)(H2,6,8)
• InChIKey: KQNFZEVUCSXNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carbamoylmethyl)sulfanyl]acetamide
• IUPAC Traditional name: acetamide, 2,2'-thiobis-
• Synonyms: 2,2'-Thiodiacetamide; 2,2'-Thiobisacetamide; 2,2'-硫代二乙酰胺

Database IDs

• CAS Number: 14618-65-6
• EC Number: 238-657-2
• MDL Number: MFCD00014806
• PubChem SID: 180681570
• PubChem CID: 26768

CALCULATED PROPERTIES

• Acid pKa: 15.597433
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0570068
• LogD (pH = 7.4): -2.0570068
• Log P: -2.0570068
• Molar Refractivity: 35.0005 cm^3
• Polarizability: 13.680992 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-176°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%