ethyl 2-{[(2,6-dichloropyridin-4-yl)carbamoyl]sulfanyl}acetate

• ChemBase ID: 84286
• Molecular Formular: C10H10Cl2N2O3S
• Molecular Mass: 309.169
• Monoisotopic Mass: 307.97891855
• SMILES: n1c(cc(cc1Cl)NC(=O)SCC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)CSC(=O)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C10H10Cl2N2O3S/c1-2-17-9(15)5-18-10(16)13-6-3-7(11)14-8(12)4-6/h3-4H,2,5H2,1H3,(H,13,14,16)
• InChIKey: CFTUIPLOIHWPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(2,6-dichloropyridin-4-yl)carbamoyl]sulfanyl}acetate
• IUPAC Traditional name: ethyl 2-{[(2,6-dichloropyridin-4-yl)carbamoyl]sulfanyl}acetate
• Synonyms: ethyl 2-({[(2,6-dichloro-4-pyridyl)amino]carbonyl}thio)acetate

Database IDs

• MDL Number: MFCD00125011
• PubChem SID: 162071402
• PubChem CID: 2781813

CALCULATED PROPERTIES

• Acid pKa: 14.145724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6849995
• LogD (pH = 7.4): 2.6849995
• Log P: 2.6849995
• Molar Refractivity: 74.1655 cm^3
• Polarizability: 27.76964 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true