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

C15H12F3NO2S — CID 18977987

IUPAC2-(cyclopropanecarbonyl)-3-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile
SMILESCSc1ccc(C(=O)C(C#N)C(=O)C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H12F3NO2S/c1-22-9-4-5-10(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
InChIKeyMNXSCLBCIKIVCM-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.73
Rot. Bonds5

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

2-(cyclopropanecarbonyl)-3-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile (PubChem CID 18977987) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile
PubChem CID18977987
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Name2-(cyclopropanecarbonyl)-3-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile
SMILESCSc1ccc(C(=O)C(C#N)C(=O)C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H12F3NO2S/c1-22-9-4-5-10(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
InChIKeyMNXSCLBCIKIVCM-UHFFFAOYSA-N
XLogP3.73
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile (CID 18977987) is 2-(cyclopropanecarbonyl)-3-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile is CSc1ccc(C(=O)C(C#N)C(=O)C2CC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
The InChIKey is MNXSCLBCIKIVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c1-22-9-4-5-10(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-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile?
2-(cyclopropanecarbonyl)-3-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile has a molecular weight of 327.33 g/mol, XLogP of 3.73, 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-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 18977987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).