(2,5-dichloropyridin-3-yl)(phenylsulfanyl)methanone

• ChemBase ID: 86720
• Molecular Formular: C12H7Cl2NOS
• Molecular Mass: 284.16108
• Monoisotopic Mass: 282.96254021
• SMILES: n1cc(cc(c1Cl)C(=O)Sc1ccccc1)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(=O)Sc1ccccc1)Cl
• InChI: InChI=1S/C12H7Cl2NOS/c13-8-6-10(11(14)15-7-8)12(16)17-9-4-2-1-3-5-9/h1-7H
• InChIKey: TWXWZBQMGNXJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dichloropyridin-3-yl)(phenylsulfanyl)methanone
• IUPAC Traditional name: (2,5-dichloropyridin-3-yl)(phenylsulfanyl)methanone
• Synonyms: Phenyl 2,5-dichloropyridine-3-carbothioate

Database IDs

• MDL Number: MFCD00221406
• PubChem SID: 162073836
• PubChem CID: 2800033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.31983
• LogD (pH = 7.4): 4.31983
• Log P: 4.31983
• Molar Refractivity: 72.8182 cm^3
• Polarizability: 27.835342 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic