carbamothioylmethyl 2,2-dimethylpropanoate

• ChemBase ID: 84466
• Molecular Formular: C7H13NO2S
• Molecular Mass: 175.24862
• Monoisotopic Mass: 175.06669966
• SMILES: O(C(=O)C(C)(C)C)CC(=S)N
• Canonical SMILES: O=C(C(C)(C)C)OCC(=S)N
• InChI: InChI=1S/C7H13NO2S/c1-7(2,3)6(9)10-4-5(8)11/h4H2,1-3H3,(H2,8,11)
• InChIKey: COULAOZTCJTHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbamothioylmethyl 2,2-dimethylpropanoate
• IUPAC Traditional name: carbamothioylmethyl 2,2-dimethylpropanoate
• Synonyms: 2-Amino-2-thioxoethyl pivalate; 2-(tert-Butylcarbonyloxy)thioacetamide; 2-Amino-2-thioxoethyl 2,2-dimethylpropanoate; 2-amino-2-thioxoethyl pivalate

Database IDs

• CAS Number: 175204-79-2
• MDL Number: MFCD00204238
• PubChem SID: 162071582
• PubChem CID: 2782113

CALCULATED PROPERTIES

• Acid pKa: 11.043671
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2701836
• LogD (pH = 7.4): 1.2702761
• Log P: 1.2829951
• Molar Refractivity: 47.0129 cm^3
• Polarizability: 18.960812 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%