2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile

C17H16F3NO2S — CID 18978030

IUPAC2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile
SMILESCCCSc1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C17H16F3NO2S/c1-2-7-24-14-8-11(17(18,19)20)5-6-12(14)16(23)13(9-21)15(22)10-3-4-10/h5-6,8,10,13H,2-4,7H2,1H3
InChIKeyAYDFLMSCWRVUCF-UHFFFAOYSA-N
MW355.38 g/mol
LogP4.51
Rot. Bonds7

About 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile

2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 18978030) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID18978030
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile
SMILESCCCSc1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C17H16F3NO2S/c1-2-7-24-14-8-11(17(18,19)20)5-6-12(14)16(23)13(9-21)15(22)10-3-4-10/h5-6,8,10,13H,2-4,7H2,1H3
InChIKeyAYDFLMSCWRVUCF-UHFFFAOYSA-N
XLogP4.51
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.51
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-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile (CID 18978030) is 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile is CCCSc1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is AYDFLMSCWRVUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c1-2-7-24-14-8-11(17(18,19)20)5-6-12(14)16(23)13(9-21)15(22)10-3-4-10/h5-6,8,10,13H,2-4,7H2,1H3.
What are the key properties of 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile?
2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 355.38 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 18978030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).