2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile

C15H12F3NO3S — CID 18977934

IUPAC2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile
SMILESCS(=O)c1ccc(C(=O)C(C#N)C(=O)C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H12F3NO3S/c1-23(22)9-4-5-10(12(6-9)15(16,17)18)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11H,2-3H2,1H3
InChIKeyKRTOLGDGHXDLHX-UHFFFAOYSA-N
MW343.33 g/mol
LogP2.74
Rot. Bonds5

About 2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile

2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile (PubChem CID 18977934) has the molecular formula C15H12F3NO3S and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile
PubChem CID18977934
Molecular FormulaC15H12F3NO3S
Molecular Weight343.33 g/mol
Exact Mass343.05
IUPAC Name2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile
SMILESCS(=O)c1ccc(C(=O)C(C#N)C(=O)C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H12F3NO3S/c1-23(22)9-4-5-10(12(6-9)15(16,17)18)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11H,2-3H2,1H3
InChIKeyKRTOLGDGHXDLHX-UHFFFAOYSA-N
XLogP2.74
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Rpa-202248
CID 15461303
2-[4-Ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile
CID 18977932
2-[4-Methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile
CID 18977948
2-[2-Butan-2-ylsulfonyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
CID 18977949
4,4-Dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile
CID 18977972
2-Cyano-3-cyclopropyl-1-[2-trifluoromethyl-4-methylthiophenyl]-propan-1,3-dione
CID 18977987
2-(Cyclopropanecarbonyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 18977997
2-[2-Butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
CID 18978012
2-(Cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile
CID 18978022
2-(Cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile
CID 18978025
2-Cyano-3-cyclopropyl-1-(2-n-propylthio-4-trifluoromethylphenyl)-propan-1,3-dione
CID 18978030
2-[3,4-Bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
CID 22072944

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile (CID 18977934) is 2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile is CS(=O)c1ccc(C(=O)C(C#N)C(=O)C2CC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The InChIKey is KRTOLGDGHXDLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3S/c1-23(22)9-4-5-10(12(6-9)15(16,17)18)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11H,2-3H2,1H3.
What are the key properties of 2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile has a molecular weight of 343.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 18977934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).