ethyl {[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]carbamoyl}formate

• ChemBase ID: 82744
• Molecular Formular: C11H12ClNO4S
• Molecular Mass: 289.73528
• Monoisotopic Mass: 289.01755655
• SMILES: S(=NC(=O)C(=O)OCC)(=O)(c1ccc(cc1)Cl)C
• Canonical SMILES: CCOC(=O)C(=O)N=S(=O)(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H12ClNO4S/c1-3-17-11(15)10(14)13-18(2,16)9-6-4-8(12)5-7-9/h4-7H,3H2,1-2H3
• InChIKey: KUVZDCSFHUBBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl {[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]carbamoyl}formate
• IUPAC Traditional name: ethyl {[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]carbamoyl}formate
• Synonyms: ethyl 2-{[1-(4-chlorophenyl)-1-methyl-1-oxo-lambda~6~-sulphanylidene]amino}-2-oxoacetate

Database IDs

• MDL Number: MFCD00097312
• PubChem SID: 162069863
• PubChem CID: 2779034

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.662395
• LogD (pH = 7.4): 1.662395
• Log P: 1.662395
• Molar Refractivity: 67.602 cm^3
• Polarizability: 27.162157 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true