3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-3-oxopropanenitrile

• ChemBase ID: 97273
• Molecular Formular: C11H5ClFNOS
• Molecular Mass: 253.6799032
• Monoisotopic Mass: 252.97644069
• SMILES: s1c2c(ccc(c2)F)c(c1C(=O)CC#N)Cl
• Canonical SMILES: N#CCC(=O)c1sc2c(c1Cl)ccc(c2)F
• InChI: InChI=1S/C11H5ClFNOS/c12-10-7-2-1-6(13)5-9(7)16-11(10)8(15)3-4-14/h1-2,5H,3H2
• InChIKey: BVLNVNVVZGCJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-3-oxopropanenitrile
• Synonyms: 3-(3-Chloro-6-fluoro-1-benzothien-2-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD08059538
• PubChem SID: 162083884
• PubChem CID: 26985834

CALCULATED PROPERTIES

• Acid pKa: 11.389786
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.236281
• LogD (pH = 7.4): 3.236237
• Log P: 3.2362814
• Molar Refractivity: 59.9296 cm^3
• Polarizability: 23.559883 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic