5-chloro-2-(1,1-dioxo-1λ6,4-thiomorpholin-4-yl)benzonitrile

• ChemBase ID: 236408
• Molecular Formular: C11H11ClN2O2S
• Molecular Mass: 270.73524
• Monoisotopic Mass: 270.02297628
• SMILES: S1(=O)(=O)CCN(c2c(C#N)cc(cc2)Cl)CC1
• Canonical SMILES: N#Cc1cc(Cl)ccc1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C11H11ClN2O2S/c12-10-1-2-11(9(7-10)8-13)14-3-5-17(15,16)6-4-14/h1-2,7H,3-6H2
• InChIKey: VMKSBEUOQIWPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)benzonitrile
• IUPAC Traditional name: 5-chloro-2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)benzonitrile
• Synonyms: 5-chloro-2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)benzonitrile

Database IDs

• MDL Number: MFCD17349887
• PubChem SID: 164292318
• PubChem CID: 55078521

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2017874
• LogD (pH = 7.4): 1.2017874
• Log P: 1.2017874
• Molar Refractivity: 66.6148 cm^3
• Polarizability: 26.036789 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.234

Product Information

• Purity: 95%