(3Z)-3-hydrazinylidene-2,3-dihydro-1-benzothiophen-2-one

• ChemBase ID: 178569
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: c1ccc2c(c1)/C(=N/N)/C(=O)S2
• Canonical SMILES: N/N=C/1\C(=O)Sc2c1cccc2
• InChI: InChI=1S/C8H6N2OS/c9-10-7-5-3-1-2-4-6(5)12-8(7)11/h1-4H,9H2/b10-7-
• InChIKey: ZTYBBJIGTRVUAB-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-hydrazinylidene-2,3-dihydro-1-benzothiophen-2-one
• IUPAC Traditional name: (3Z)-3-hydrazinylidene-1-benzothiophen-2-one
• Synonyms: Benzo[b]thiophene-2,3-dione 3-Hydrazone; Thionaphthenquinone 3-Hydrazone

Database IDs

• CAS Number: 408309-53-5
• PubChem SID: 164234479
• PubChem CID: 45040520

CALCULATED PROPERTIES

• Acid pKa: 19.729141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7451656
• LogD (pH = 7.4): 1.7451679
• Log P: 1.7451679
• Molar Refractivity: 49.7289 cm^3
• Polarizability: 18.560253 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Green-Yellow Solid
• Melting Point: 129-130°C

DETAILS

Toronto Research Chemicals - T367720

A useful synthetic intermediate for the preparation of novel antiinflammatory agents.