methyl carbamothioylformate

• ChemBase ID: 277134
• Molecular Formular: C3H5NO2S
• Molecular Mass: 119.1423
• Monoisotopic Mass: 119.00409941
• SMILES: C(=S)(C(=O)OC)N
• Canonical SMILES: COC(=O)C(=S)N
• InChI: InChI=1S/C3H5NO2S/c1-6-3(5)2(4)7/h1H3,(H2,4,7)
• InChIKey: BOOOPNVCLWZMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl carbamothioylformate
• IUPAC Traditional name: methyl carbamothioylformate
• Synonyms: methyl carbamothioylformate

Database IDs

• MDL Number: MFCD11113319
• PubChem SID: 164333044
• PubChem CID: 15586167

CALCULATED PROPERTIES

• Acid pKa: 8.22067
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.19903897
• LogD (pH = 7.4): 0.246449
• Log P: 0.19840279
• Molar Refractivity: 29.0208 cm^3
• Polarizability: 11.634544 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.44

Product Information

• Purity: 95%