3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile

C17H12F3NOS — CID 2821229

IUPAC3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile
SMILESN#CCC(=O)c1cccc(CSc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H12F3NOS/c18-17(19,20)14-5-2-6-15(10-14)23-11-12-3-1-4-13(9-12)16(22)7-8-21/h1-6,9-10H,7,11H2
InChIKeyLOMHHLANDQPQSF-UHFFFAOYSA-N
MW335.35 g/mol
LogP5.09
Rot. Bonds5

About 3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile

3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile (PubChem CID 2821229) has the molecular formula C17H12F3NOS and a molecular weight of 335.35 g/mol. Its IUPAC name is 3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile
PubChem CID2821229
Molecular FormulaC17H12F3NOS
Molecular Weight335.35 g/mol
Exact Mass335.06
IUPAC Name3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile
SMILESN#CCC(=O)c1cccc(CSc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H12F3NOS/c18-17(19,20)14-5-2-6-15(10-14)23-11-12-3-1-4-13(9-12)16(22)7-8-21/h1-6,9-10H,7,11H2
InChIKeyLOMHHLANDQPQSF-UHFFFAOYSA-N
XLogP5.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.35
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-Dithiepan-2-ylidene)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
CID 2821068
Phenyl-[3-(trifluoromethylsulfanyl)phenyl]methanone
CID 150356698
[(Phenylthio)difluoroacetyl]benzene
CID 11149728
3-[3-[(2-Chlorophenyl)sulfanylmethyl]phenyl]-3-oxopropanenitrile
CID 2821238
11-Oxo-6,11-dihydrodibenzo[b,E]thiepine-2-carbonitrile
CID 619706
1-(4-Fluorophenyl)-3-((4-fluorophenyl)thio)-1-propanone
CID 3654940
Ethanone, 2-fluoro-1-phenyl-2-(phenylthio)-
CID 10037552
4-[2-(4-Fluorophenyl)sulfonylacetyl]benzonitrile
CID 53330645
3-[2-(Trifluoromethylsulfanyl)acetyl]benzonitrile
CID 122399697
(3S)-4,4,4-trifluoro-1-phenyl-3-[[(S)-phenylsulfinyl]methyl]butan-1-one
CID 134905344
4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile
CID 138978973
2,2-Difluoro-2-(4-methyl-3-(methylthio)phenyl)-1-phenylethanone
CID 145722534

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile?
The IUPAC name of 3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile (CID 2821229) is 3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile?
The canonical SMILES for 3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile is N#CCC(=O)c1cccc(CSc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile?
The InChIKey is LOMHHLANDQPQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NOS/c18-17(19,20)14-5-2-6-15(10-14)23-11-12-3-1-4-13(9-12)16(22)7-8-21/h1-6,9-10H,7,11H2.
What are the key properties of 3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile?
3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile has a molecular weight of 335.35 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propanenitrile is sourced from PubChem (CID 2821229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).