ethyl carbamoylmethanethioate

• ChemBase ID: 69611
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: C(=S)(C(=O)N)OCC
• Canonical SMILES: CCOC(=S)C(=O)N
• InChI: InChI=1S/C4H7NO2S/c1-2-7-4(8)3(5)6/h2H2,1H3,(H2,5,6)
• InChIKey: ZEJPMRKECMRICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl carbamoylmethanethioate
• IUPAC Traditional name: ethyl carbamoylmethanethioate
• Synonyms: Ethyl thiooxamate

Database IDs

• CAS Number: 16982-21-1
• PubChem SID: 162035337
• PubChem CID: 21613763

CALCULATED PROPERTIES

• Acid pKa: 15.378516
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.55521077
• LogD (pH = 7.4): 0.55521077
• Log P: 0.55521077
• Molar Refractivity: 33.7694 cm^3
• Polarizability: 13.477152 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%