ethyl {[3-(methylsulfanyl)phenyl]carbamoyl}formate

• ChemBase ID: 82304
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: N(c1cc(ccc1)SC)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C11H13NO3S/c1-3-15-11(14)10(13)12-8-5-4-6-9(7-8)16-2/h4-7H,3H2,1-2H3,(H,12,13)
• InChIKey: YABPILRWVFFHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl {[3-(methylsulfanyl)phenyl]carbamoyl}formate
• IUPAC Traditional name: ethyl {[3-(methylsulfanyl)phenyl]carbamoyl}formate
• Synonyms: ethyl 2-[3-(methylthio)anilino]-2-oxoacetate

Database IDs

• MDL Number: MFCD00122705
• PubChem SID: 162069423
• PubChem CID: 2778350

CALCULATED PROPERTIES

• Acid pKa: 10.635953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5347998
• LogD (pH = 7.4): 2.5345633
• Log P: 2.534803
• Molar Refractivity: 64.9925 cm^3
• Polarizability: 24.558382 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true