3-(chloromethyl)-4-{[4-(chloromethyl)-2,5-dimethylthiophen-3-yl]methyl}-2,5-dimethylthiophene

• ChemBase ID: 82183
• Molecular Formular: C15H18Cl2S2
• Molecular Mass: 333.33942
• Monoisotopic Mass: 332.02269794
• SMILES: s1c(c(c(c1C)CCl)Cc1c(sc(c1CCl)C)C)C
• Canonical SMILES: ClCc1c(C)sc(c1Cc1c(C)sc(c1CCl)C)C
• InChI: InChI=1S/C15H18Cl2S2/c1-8-12(14(6-16)10(3)18-8)5-13-9(2)19-11(4)15(13)7-17/h5-7H2,1-4H3
• InChIKey: TZFDFYPEDJUAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-4-{[4-(chloromethyl)-2,5-dimethylthiophen-3-yl]methyl}-2,5-dimethylthiophene
• IUPAC Traditional name: 3-(chloromethyl)-4-{[4-(chloromethyl)-2,5-dimethylthiophen-3-yl]methyl}-2,5-dimethylthiophene
• Synonyms: 3-(chloromethyl)-4-{[4-(chloromethyl)-2,5-dimethyl-3-thienyl]methyl}-2,5-dimethylthiophene

Database IDs

• MDL Number: MFCD01570256
• PubChem SID: 162069302
• PubChem CID: 2778203

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.383851
• LogD (pH = 7.4): 7.383851
• Log P: 7.383851
• Molar Refractivity: 89.9658 cm^3
• Polarizability: 33.37487 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false