1-(2-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)-1H-pyrrole

• ChemBase ID: 86287
• Molecular Formular: C13H14ClNS
• Molecular Mass: 251.77496
• Monoisotopic Mass: 251.05354813
• SMILES: n1(cccc1)CCSCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CSCCn1cccc1
• InChI: InChI=1S/C13H14ClNS/c14-13-5-3-12(4-6-13)11-16-10-9-15-7-1-2-8-15/h1-8H,9-11H2
• InChIKey: HAGBFNSRJWHLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)-1H-pyrrole
• IUPAC Traditional name: 1-(2-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)pyrrole
• Synonyms: 4-chlorobenzyl 2-(1H-pyrrol-1-yl)ethyl sulphide

Database IDs

• MDL Number: MFCD01764884
• PubChem SID: 162073403
• PubChem CID: 2798375

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.293915
• LogD (pH = 7.4): 4.293915
• Log P: 4.293915
• Molar Refractivity: 72.306 cm^3
• Polarizability: 27.998371 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true