2-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)acetonitrile

• ChemBase ID: 101013
• Molecular Formular: C9H6N2O3S
• Molecular Mass: 222.22054
• Monoisotopic Mass: 222.00991306
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC#N
• Canonical SMILES: N#CCN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C9H6N2O3S/c10-5-6-11-9(12)7-3-1-2-4-8(7)15(11,13)14/h1-4H,6H2
• InChIKey: XOOUGZKBOROESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(1,1,3-trioxo-1λ^6,2-benzothiazol-2-yl)acetonitrile
• Synonyms: 2-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~-benzo[d]isothiazol-2-yl)acetonitrile; (1,1,3-Trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-acetonitrile

Database IDs

• CAS Number: 52188-12-2
• MDL Number: MFCD00117404
• PubChem SID: 162087086
• PubChem CID: 239728

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20842175
• LogD (pH = 7.4): 0.20842175
• Log P: 0.20842175
• Molar Refractivity: 52.3549 cm^3
• Polarizability: 20.215319 Å^3
• Polar Surface Area: 78.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.02

Product Information

• Purity: 95%; 97%