5-({2-[(5-formylthiophen-2-yl)sulfanyl]ethyl}sulfanyl)thiophene-2-carbaldehyde

• ChemBase ID: 180631
• Molecular Formular: C12H10O2S4
• Molecular Mass: 314.4666
• Monoisotopic Mass: 313.95636356
• SMILES: c1(sc(cc1)C=O)SCCSc1sc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(s1)SCCSc1ccc(s1)C=O
• InChI: InChI=1S/C12H10O2S4/c13-7-9-1-3-11(17-9)15-5-6-16-12-4-2-10(8-14)18-12/h1-4,7-8H,5-6H2
• InChIKey: LNBYVCIUQGFERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[(5-formylthiophen-2-yl)sulfanyl]ethyl}sulfanyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-({2-[(5-formylthiophen-2-yl)sulfanyl]ethyl}sulfanyl)thiophene-2-carbaldehyde

Database IDs

• PubChem SID: 164236541
• PubChem CID: 1747500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0947895
• LogD (pH = 7.4): 4.0947895
• Log P: 4.0947895
• Molar Refractivity: 81.3388 cm^3
• Polarizability: 30.900406 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds