ethyl 4-chloro-5-formyl-3-(methylsulfanyl)-6,7-dihydro-2-benzothiophene-1-carboxylate

• ChemBase ID: 82580
• Molecular Formular: C13H13ClO3S2
• Molecular Mass: 316.82352
• Monoisotopic Mass: 315.99946396
• SMILES: s1c(c2c(c1C(=O)OCC)CCC(=C2Cl)C=O)SC
• Canonical SMILES: CCOC(=O)c1sc(c2c1CCC(=C2Cl)C=O)SC
• InChI: InChI=1S/C13H13ClO3S2/c1-3-17-12(16)11-8-5-4-7(6-15)10(14)9(8)13(18-2)19-11/h6H,3-5H2,1-2H3
• InChIKey: TXOXAQYQQGMTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5-formyl-3-(methylsulfanyl)-6,7-dihydro-2-benzothiophene-1-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5-formyl-3-(methylsulfanyl)-6,7-dihydro-2-benzothiophene-1-carboxylate
• Synonyms: ethyl 4-chloro-5-formyl-3-(methylthio)-6,7-dihydro-2-benzothiophene-1-carboxylate

Database IDs

• MDL Number: MFCD01763879
• PubChem SID: 162069699
• PubChem CID: 2778781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6441586
• LogD (pH = 7.4): 3.6441586
• Log P: 3.6441586
• Molar Refractivity: 80.0294 cm^3
• Polarizability: 30.387442 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true