2-[(4-chlorophenyl)sulfanyl]thiophene

• ChemBase ID: 82712
• Molecular Formular: C10H7ClS2
• Molecular Mass: 226.74558
• Monoisotopic Mass: 225.9677699
• SMILES: s1c(ccc1)Sc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Sc1cccs1
• InChI: InChI=1S/C10H7ClS2/c11-8-3-5-9(6-4-8)13-10-2-1-7-12-10/h1-7H
• InChIKey: PIAUZDSRZBRMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]thiophene
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]thiophene
• Synonyms: 2-[(4-chlorophenyl)thio]thiophene

Database IDs

• CAS Number: 139120-68-6
• MDL Number: MFCD00052046
• PubChem SID: 162069831
• PubChem CID: 2778989

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7124777
• LogD (pH = 7.4): 4.7124777
• Log P: 4.7124777
• Molar Refractivity: 59.8126 cm^3
• Polarizability: 23.483465 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true