N-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylidene)hydroxylamine

• ChemBase ID: 269276
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: c12c(scc2)CCC/C/1=N/O
• Canonical SMILES: O/N=C\1/CCCc2c1ccs2
• InChI: InChI=1S/C8H9NOS/c10-9-7-2-1-3-8-6(7)4-5-11-8/h4-5,10H,1-3H2
• InChIKey: JMHKHQOLEYGCNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylidene)hydroxylamine
• IUPAC Traditional name: N-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine
• Synonyms: N-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylidene)hydroxylamine

Database IDs

• MDL Number: MFCD00182862
• PubChem SID: 164325186
• PubChem CID: 6509737

CALCULATED PROPERTIES

• Acid pKa: 10.388164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2034788
• LogD (pH = 7.4): 2.2030416
• Log P: 2.2034857
• Molar Refractivity: 45.1923 cm^3
• Polarizability: 16.966198 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.506

Product Information

• Purity: 95%