carbamothioylmethyl acetate

• ChemBase ID: 258023
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: C(=S)(COC(=O)C)N
• Canonical SMILES: CC(=O)OCC(=S)N
• InChI: InChI=1S/C4H7NO2S/c1-3(6)7-2-4(5)8/h2H2,1H3,(H2,5,8)
• InChIKey: JJDXREXQSCIIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbamothioylmethyl acetate
• IUPAC Traditional name: carbamothioylmethyl acetate
• Synonyms: 2-amino-2-thioxoethyl acetate

Database IDs

• MDL Number: MFCD11505599
• PubChem SID: 164313933
• PubChem CID: 11018908

CALCULATED PROPERTIES

• Acid pKa: 11.032073
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.51755226
• LogD (pH = 7.4): -0.5174625
• Log P: -0.51654136
• Molar Refractivity: 33.3105 cm^3
• Polarizability: 13.451417 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): -0.469

Product Information

• Purity: 95%