2-[(1,1-dioxo-1λ6-thian-3-yl)methyl]benzonitrile

• ChemBase ID: 575193
• Molecular Formular: C13H15NO2S
• Molecular Mass: 249.3287
• Monoisotopic Mass: 249.08234973
• SMILES: S1(=O)(=O)CC(Cc2c(C#N)cccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1CC1CCCS(=O)(=O)C1
• InChI: InChI=1S/C13H15NO2S/c14-9-13-6-2-1-5-12(13)8-11-4-3-7-17(15,16)10-11/h1-2,5-6,11H,3-4,7-8,10H2
• InChIKey: WUCWQHPMECAYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6-thian-3-yl)methyl]benzonitrile
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6-thian-3-yl)methyl]benzonitrile
• Synonyms: 2-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6532145
• LogD (pH = 7.4): 1.6532145
• Log P: 1.6532145
• Molar Refractivity: 67.3982 cm^3
• Polarizability: 26.651674 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.24
• LOG S: -2.34
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2