methyl 2-{[(2,6-dichlorophenyl)methyl]sulfanyl}acetate

• ChemBase ID: 86232
• Molecular Formular: C10H10Cl2O2S
• Molecular Mass: 265.1562
• Monoisotopic Mass: 263.97785592
• SMILES: O=C(CSCc1c(cccc1Cl)Cl)OC
• Canonical SMILES: COC(=O)CSCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C10H10Cl2O2S/c1-14-10(13)6-15-5-7-8(11)3-2-4-9(7)12/h2-4H,5-6H2,1H3
• InChIKey: WXHQNQTVKFTSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2,6-dichlorophenyl)methyl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[(2,6-dichlorophenyl)methyl]sulfanyl}acetate
• Synonyms: methyl 2-[(2,6-dichlorobenzyl)thio]acetate

Database IDs

• MDL Number: MFCD00728862
• PubChem SID: 162073348
• PubChem CID: 2798092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3649075
• LogD (pH = 7.4): 3.3649075
• Log P: 3.3649075
• Molar Refractivity: 64.1644 cm^3
• Polarizability: 25.327877 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true