methyl 4-(hydroxyimino)-6,6-dimethyl-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

• ChemBase ID: 82572
• Molecular Formular: C13H17NO3S2
• Molecular Mass: 299.40898
• Monoisotopic Mass: 299.06498541
• SMILES: s1c(c2c(c1C(=O)OC)CC(C/C/2=N\O)(C)C)SC
• Canonical SMILES: COC(=O)c1sc(c2c1CC(C)(C)C/C/2=N\O)SC
• InChI: InChI=1S/C13H17NO3S2/c1-13(2)5-7-9(8(6-13)14-16)12(18-4)19-10(7)11(15)17-3/h16H,5-6H2,1-4H3
• InChIKey: SJOCPYUKFOTDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175202-59-2
• MDL Number: MFCD02677723
• PubChem SID: 162069691
• PubChem CID: 5708987

CALCULATED PROPERTIES

• Acid pKa: 8.747451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5879977
• LogD (pH = 7.4): 3.5692363
• Log P: 3.588242
• Molar Refractivity: 78.0061 cm^3
• Polarizability: 30.02899 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true