2-chloro-3,4-dinitro-5-(phenylsulfanyl)thiophene

• ChemBase ID: 83059
• Molecular Formular: C10H5ClN2O4S2
• Molecular Mass: 316.7407
• Monoisotopic Mass: 315.93792633
• SMILES: s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])Sc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1c(Sc2ccccc2)sc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H5ClN2O4S2/c11-9-7(12(14)15)8(13(16)17)10(19-9)18-6-4-2-1-3-5-6/h1-5H
• InChIKey: UHMUUEOMSKRVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,4-dinitro-5-(phenylsulfanyl)thiophene
• IUPAC Traditional name: 2-chloro-3,4-dinitro-5-(phenylsulfanyl)thiophene
• Synonyms: 2-chloro-3,4-dinitro-5-(phenylthio)thiophene

Database IDs

• MDL Number: MFCD00123352
• PubChem SID: 162070178
• PubChem CID: 2779520

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7584424
• LogD (pH = 7.4): 4.7584424
• Log P: 4.7584424
• Molar Refractivity: 73.6219 cm^3
• Polarizability: 27.597076 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true