2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile

C16H14F3NO2S2 — CID 22072944

IUPAC2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
SMILESCSc1ccc(C(=O)C(C#N)C(=O)C2CC2)c(C(F)(F)F)c1SC
InChIInChI=1S/C16H14F3NO2S2/c1-23-11-6-5-9(12(15(11)24-2)16(17,18)19)14(22)10(7-20)13(21)8-3-4-8/h5-6,8,10H,3-4H2,1-2H3
InChIKeyCBVALGQWZIZHIR-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.45
Rot. Bonds6

About 2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile

2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile (PubChem CID 22072944) has the molecular formula C16H14F3NO2S2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
PubChem CID22072944
Molecular FormulaC16H14F3NO2S2
Molecular Weight373.42 g/mol
Exact Mass373.04
IUPAC Name2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
SMILESCSc1ccc(C(=O)C(C#N)C(=O)C2CC2)c(C(F)(F)F)c1SC
InChIInChI=1S/C16H14F3NO2S2/c1-23-11-6-5-9(12(15(11)24-2)16(17,18)19)14(22)10(7-20)13(21)8-3-4-8/h5-6,8,10H,3-4H2,1-2H3
InChIKeyCBVALGQWZIZHIR-UHFFFAOYSA-N
XLogP4.45
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
The IUPAC name of 2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile (CID 22072944) is 2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile.
What is the SMILES notation for 2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
The canonical SMILES for 2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile is CSc1ccc(C(=O)C(C#N)C(=O)C2CC2)c(C(F)(F)F)c1SC.
What is the InChIKey of 2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
The InChIKey is CBVALGQWZIZHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2S2/c1-23-11-6-5-9(12(15(11)24-2)16(17,18)19)14(22)10(7-20)13(21)8-3-4-8/h5-6,8,10H,3-4H2,1-2H3.
What are the key properties of 2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile has a molecular weight of 373.42 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(methylsulfanyl)-2-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile is sourced from PubChem (CID 22072944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).