N-[6,6-dimethyl-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophen-4-ylidene]hydroxylamine

• ChemBase ID: 82610
• Molecular Formular: C11H15NOS2
• Molecular Mass: 241.3729
• Monoisotopic Mass: 241.05950611
• SMILES: s1c(c2c(c1)CC(C/C/2=N/O)(C)C)SC
• Canonical SMILES: O/N=C\1/CC(C)(C)Cc2c1c(SC)sc2
• InChI: InChI=1S/C11H15NOS2/c1-11(2)4-7-6-15-10(14-3)9(7)8(5-11)12-13/h6,13H,4-5H2,1-3H3
• InChIKey: MSRIAXHKDICKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6,6-dimethyl-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophen-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[6,6-dimethyl-3-(methylsulfanyl)-5,7-dihydro-2-benzothiophen-4-ylidene]hydroxylamine
• Synonyms: 6,6-dimethyl-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one oxime

Database IDs

• CAS Number: 175202-71-8
• MDL Number: MFCD00085037
• PubChem SID: 162069729
• PubChem CID: 5847953

CALCULATED PROPERTIES

• Acid pKa: 9.608938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4522913
• LogD (pH = 7.4): 3.4496608
• Log P: 3.4523258
• Molar Refractivity: 66.1967 cm^3
• Polarizability: 25.536995 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true