2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile

C18H18F3NO2S — CID 18978012

IUPAC2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
SMILESCCC(C)Sc1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C18H18F3NO2S/c1-3-10(2)25-15-8-12(18(19,20)21)6-7-13(15)17(24)14(9-22)16(23)11-4-5-11/h6-8,10-11,14H,3-5H2,1-2H3
InChIKeyIHWIZZDYLRETML-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.90
Rot. Bonds7

About 2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile

2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile (PubChem CID 18978012) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
PubChem CID18978012
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
SMILESCCC(C)Sc1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C18H18F3NO2S/c1-3-10(2)25-15-8-12(18(19,20)21)6-7-13(15)17(24)14(9-22)16(23)11-4-5-11/h6-8,10-11,14H,3-5H2,1-2H3
InChIKeyIHWIZZDYLRETML-UHFFFAOYSA-N
XLogP4.90
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.90
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

2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 23505234
2-(cyclopropanecarbonyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 15461303
2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 58165874
2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile
CID 71039254
1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 123240524
(4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102752536
2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile
CID 170838069
2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 142428684
cyclopropyl-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone
CID 82262955
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 18795518
(2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one
CID 143607312
1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 67640042

Frequently Asked Questions

What is the IUPAC name of 2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
The IUPAC name of 2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile (CID 18978012) is 2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile.
What is the SMILES notation for 2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
The canonical SMILES for 2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile is CCC(C)Sc1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1.
What is the InChIKey of 2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
The InChIKey is IHWIZZDYLRETML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-3-10(2)25-15-8-12(18(19,20)21)6-7-13(15)17(24)14(9-22)16(23)11-4-5-11/h6-8,10-11,14H,3-5H2,1-2H3.
What are the key properties of 2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile has a molecular weight of 369.41 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile is sourced from PubChem (CID 18978012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).