3-[2-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)hydrazin-1-yl]propanenitrile

• ChemBase ID: 57761
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NNCCC#N
• Canonical SMILES: N#CCCNNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C10H10N4O2S/c11-6-3-7-12-13-10-8-4-1-2-5-9(8)17(15,16)14-10/h1-2,4-5,12H,3,7H2,(H,13,14)
• InChIKey: GKFWPXOGAOERPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)hydrazin-1-yl]propanenitrile
• IUPAC Traditional name: 3-[2-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)hydrazin-1-yl]propanenitrile
• Synonyms: 3-[2-(1,1-Dioxido-1,2-benzisothiazol-3-yl)-hydrazino]propanenitrile

Database IDs

• MDL Number: MFCD01872816
• PubChem SID: 162062524
• PubChem CID: 5096813

CALCULATED PROPERTIES

• Acid pKa: 19.040092
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.16855656
• LogD (pH = 7.4): -0.16848394
• Log P: -0.16848302
• Molar Refractivity: 83.4412 cm^3
• Polarizability: 24.277298 Å^3
• Polar Surface Area: 94.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false