2-[(6-chloropyridin-2-yl)sulfanyl]ethyl 3-chlorobenzoate

• ChemBase ID: 79288
• Molecular Formular: C14H11Cl2NO2S
• Molecular Mass: 328.21364
• Monoisotopic Mass: 326.98875496
• SMILES: n1c(cccc1Cl)SCCOC(=O)c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(n1)SCCOC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C14H11Cl2NO2S/c15-11-4-1-3-10(9-11)14(18)19-7-8-20-13-6-2-5-12(16)17-13/h1-6,9H,7-8H2
• InChIKey: SAXYLTNFQQEYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloropyridin-2-yl)sulfanyl]ethyl 3-chlorobenzoate
• IUPAC Traditional name: 2-[(6-chloropyridin-2-yl)sulfanyl]ethyl 3-chlorobenzoate
• Synonyms: 2-[(6-chloropyridin-2-yl)thio]ethyl 3-chlorobenzoate

Database IDs

• MDL Number: MFCD01566026
• PubChem SID: 162044051
• PubChem CID: 598483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.952027
• LogD (pH = 7.4): 4.952027
• Log P: 4.952027
• Molar Refractivity: 83.9619 cm^3
• Polarizability: 32.185135 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true