ethyl 4-(methoxyimino)-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

• ChemBase ID: 82644
• Molecular Formular: C13H17NO3S2
• Molecular Mass: 299.40898
• Monoisotopic Mass: 299.06498541
• SMILES: s1c(c2c(c1C(=O)OCC)CCC/C/2=N\OC)SC
• Canonical SMILES: CCOC(=O)c1sc(c2c1CCC/C/2=N\OC)SC
• InChI: InChI=1S/C13H17NO3S2/c1-4-17-12(15)11-8-6-5-7-9(14-16-2)10(8)13(18-3)19-11/h4-7H2,1-3H3
• InChIKey: ZCFWTKKNQLHEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(methoxyimino)-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• IUPAC Traditional name: ethyl 4-(methoxyimino)-3-(methylsulfanyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
• Synonyms: ethyl 4-(methoxyimino)-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate

Database IDs

• CAS Number: 172516-37-9
• MDL Number: MFCD00085078
• PubChem SID: 162069763
• PubChem CID: 5709003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7357845
• LogD (pH = 7.4): 3.7359426
• Log P: 3.7359445
• Molar Refractivity: 78.2133 cm^3
• Polarizability: 30.02895 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true