methyl 2-[(2-carbamothioylethyl)sulfanyl]acetate

• ChemBase ID: 82711
• Molecular Formular: C6H11NO2S2
• Molecular Mass: 193.28704
• Monoisotopic Mass: 193.0231206
• SMILES: S=C(CCSCC(=O)OC)N
• Canonical SMILES: COC(=O)CSCCC(=S)N
• InChI: InChI=1S/C6H11NO2S2/c1-9-6(8)4-11-3-2-5(7)10/h2-4H2,1H3,(H2,7,10)
• InChIKey: XGPWSQOLBHROFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-carbamothioylethyl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(2-carbamothioylethyl)sulfanyl]acetate
• Synonyms: methyl 2-[(3-amino-3-thioxopropyl)thio]acetate

Database IDs

• CAS Number: 175202-95-6
• MDL Number: MFCD00052045
• PubChem SID: 162069830
• PubChem CID: 2778988

CALCULATED PROPERTIES

• Acid pKa: 12.930783
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.23005994
• LogD (pH = 7.4): 0.23006107
• Log P: 0.23026803
• Molar Refractivity: 50.5393 cm^3
• Polarizability: 20.187368 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true