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

C20H20F3NO2S — CID 54186562

IUPAC2-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(C(F)(F)F)cc1SC1CCCCC1)C(=O)C1CC1
InChIInChI=1S/C20H20F3NO2S/c21-20(22,23)13-8-9-15(17(10-13)27-14-4-2-1-3-5-14)19(26)16(11-24)18(25)12-6-7-12/h8-10,12,14,16H,1-7H2
InChIKeyPFMSWUOHYJXMKS-UHFFFAOYSA-N
MW395.45 g/mol
LogP5.43
Rot. Bonds6

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

2-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile (PubChem CID 54186562) has the molecular formula C20H20F3NO2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 2-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
PubChem CID54186562
Molecular FormulaC20H20F3NO2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name2-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(C(F)(F)F)cc1SC1CCCCC1)C(=O)C1CC1
InChIInChI=1S/C20H20F3NO2S/c21-20(22,23)13-8-9-15(17(10-13)27-14-4-2-1-3-5-14)19(26)16(11-24)18(25)12-6-7-12/h8-10,12,14,16H,1-7H2
InChIKeyPFMSWUOHYJXMKS-UHFFFAOYSA-N
XLogP5.43
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 55.43
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-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
The IUPAC name of 2-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile (CID 54186562) is 2-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile.
What is the SMILES notation for 2-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
The canonical SMILES for 2-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile is N#CC(C(=O)c1ccc(C(F)(F)F)cc1SC1CCCCC1)C(=O)C1CC1.
What is the InChIKey of 2-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
The InChIKey is PFMSWUOHYJXMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2S/c21-20(22,23)13-8-9-15(17(10-13)27-14-4-2-1-3-5-14)19(26)16(11-24)18(25)12-6-7-12/h8-10,12,14,16H,1-7H2.
What are the key properties of 2-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
2-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile has a molecular weight of 395.45 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile is sourced from PubChem (CID 54186562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).