2-(4-{[(3,4-dichlorophenyl)methyl]sulfanyl}butoxy)oxane

• ChemBase ID: 84787
• Molecular Formular: C16H22Cl2O2S
• Molecular Mass: 349.31568
• Monoisotopic Mass: 348.0717563
• SMILES: O1C(OCCCCSCc2ccc(c(c2)Cl)Cl)CCCC1
• Canonical SMILES: Clc1ccc(cc1Cl)CSCCCCOC1CCCCO1
• InChI: InChI=1S/C16H22Cl2O2S/c17-14-7-6-13(11-15(14)18)12-21-10-4-3-9-20-16-5-1-2-8-19-16/h6-7,11,16H,1-5,8-10,12H2
• InChIKey: GOGXMMDKEWLTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(3,4-dichlorophenyl)methyl]sulfanyl}butoxy)oxane
• IUPAC Traditional name: 2-(4-{[(3,4-dichlorophenyl)methyl]sulfanyl}butoxy)oxane
• Synonyms: 2-{4-[(3,4-dichlorobenzyl)thio]butoxy}tetrahydro-2H-pyran

Database IDs

• MDL Number: MFCD01570837
• PubChem SID: 162071903
• PubChem CID: 2794924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3795004
• LogD (pH = 7.4): 5.3795004
• Log P: 5.3795004
• Molar Refractivity: 91.7993 cm^3
• Polarizability: 36.235996 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false