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Home > Fluorides > 116492-97-8
116492-97-8 | Benzenepropanenitrile, α-[bis(methylthio)methylene]-β-oxo-3-(trifluoromethyl)-
CAS No: 116492-97-8 Catalog No: AG000CMP MDL No:MFCD00174303
Product Description
Catalog Number:
AG000CMP
Chemical Name:
Benzenepropanenitrile, α-[bis(methylthio)methylene]-β-oxo-3-(trifluoromethyl)-
CAS Number:
116492-97-8
Molecular Formula:
C13H10F3NOS2
Molecular Weight:
317.3498
MDL Number:
MFCD00174303
IUPAC Name:
3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
InChI:
InChI=1S/C13H10F3NOS2/c1-19-12(20-2)10(7-17)11(18)8-4-3-5-9(6-8)13(14,15)16/h3-6H,1-2H3
InChI Key:
AWHHDJOLSFGHQP-UHFFFAOYSA-N
SMILES:
N#CC(=C(SC)SC)C(=O)c1cccc(c1)C(F)(F)F
Properties
Complexity:
444
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.016g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
317.344g/mol
Monoisotopic Mass:
317.016g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
91.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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