2-chloro-5-{[(4-chlorophenyl)methyl]sulfanyl}-3,4-dinitrothiophene

• ChemBase ID: 83060
• Molecular Formular: C11H6Cl2N2O4S2
• Molecular Mass: 365.21234
• Monoisotopic Mass: 363.91460404
• SMILES: s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])SCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CSc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H6Cl2N2O4S2/c12-7-3-1-6(2-4-7)5-20-11-9(15(18)19)8(14(16)17)10(13)21-11/h1-4H,5H2
• InChIKey: MMZDLKRGOGOJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{[(4-chlorophenyl)methyl]sulfanyl}-3,4-dinitrothiophene
• IUPAC Traditional name: 2-chloro-5-{[(4-chlorophenyl)methyl]sulfanyl}-3,4-dinitrothiophene
• Synonyms: 2-chloro-5-[(4-chlorobenzyl)thio]-3,4-dinitrothiophene

Database IDs

• MDL Number: MFCD00123353
• PubChem SID: 162070179
• PubChem CID: 2779522

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.42265
• LogD (pH = 7.4): 5.42265
• Log P: 5.42265
• Molar Refractivity: 83.1633 cm^3
• Polarizability: 31.381653 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false