2-[(6-nitro-1,1-dioxo-2,3-dihydro-1λ6-benzothiophen-3-yl)sulfanyl]acetohydrazide

• ChemBase ID: 101630
• Molecular Formular: C10H11N3O5S2
• Molecular Mass: 317.34144
• Monoisotopic Mass: 317.01401247
• SMILES: S1(=O)(=O)c2c(C(C1)SCC(=O)NN)ccc([N+](=O)[O-])c2
• Canonical SMILES: NNC(=O)CSC1CS(=O)(=O)c2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O5S2/c11-12-10(14)4-19-8-5-20(17,18)9-3-6(13(15)16)1-2-7(8)9/h1-3,8H,4-5,11H2,(H,12,14)
• InChIKey: OAAWZHMRILBKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-nitro-1,1-dioxo-2,3-dihydro-1λ^6-benzothiophen-3-yl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(6-nitro-1,1-dioxo-2,3-dihydro-1λ^6-benzothiophen-3-yl)sulfanyl]acetohydrazide
• Synonyms: 2-[(6-nitro-1,1-dioxo-2,3-dihydro-1H-1-benzothiophen-3-yl)sulfanyl]acetohydrazide

Database IDs

• CAS Number: 685120-05-2
• MDL Number: MFCD04110822
• PubChem SID: 162089167
• PubChem CID: 2822286

CALCULATED PROPERTIES

• Acid pKa: 11.061964
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.45447522
• LogD (pH = 7.4): -0.453599
• Log P: -0.45350185
• Molar Refractivity: 74.7511 cm^3
• Polarizability: 28.855225 Å^3
• Polar Surface Area: 135.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%