2-{[(4-methylphenyl)methyl]sulfanyl}thiophene

• ChemBase ID: 82478
• Molecular Formular: C12H12S2
• Molecular Mass: 220.35368
• Monoisotopic Mass: 220.03804238
• SMILES: s1c(ccc1)SCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CSc1cccs1
• InChI: InChI=1S/C12H12S2/c1-10-4-6-11(7-5-10)9-14-12-3-2-8-13-12/h2-8H,9H2,1H3
• InChIKey: BCJOQYLNGMDXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methylphenyl)methyl]sulfanyl}thiophene
• IUPAC Traditional name: 2-{[(4-methylphenyl)methyl]sulfanyl}thiophene
• Synonyms: 2-[(4-methylbenzyl)thio]thiophene

Database IDs

• MDL Number: MFCD01763853
• PubChem SID: 162069597
• PubChem CID: 2778626

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6820173
• LogD (pH = 7.4): 4.6820173
• Log P: 4.6820173
• Molar Refractivity: 64.7856 cm^3
• Polarizability: 25.251125 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true