1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione

C16H16F3NO2S — CID 56982338

IUPAC1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione
SMILESCCSC=C(C(=O)c1ccc(C(F)(F)F)nc1C)C(=O)C1CC1
InChIInChI=1S/C16H16F3NO2S/c1-3-23-8-12(14(21)10-4-5-10)15(22)11-6-7-13(16(17,18)19)20-9(11)2/h6-8,10H,3-5H2,1-2H3
InChIKeySOJQPRYGJYSDOW-UHFFFAOYSA-N
MW343.37 g/mol
LogP4.21
Rot. Bonds6

About 1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione

1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione (PubChem CID 56982338) has the molecular formula C16H16F3NO2S and a molecular weight of 343.37 g/mol. Its IUPAC name is 1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione
PubChem CID56982338
Molecular FormulaC16H16F3NO2S
Molecular Weight343.37 g/mol
Exact Mass343.09
IUPAC Name1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione
SMILESCCSC=C(C(=O)c1ccc(C(F)(F)F)nc1C)C(=O)C1CC1
InChIInChI=1S/C16H16F3NO2S/c1-3-23-8-12(14(21)10-4-5-10)15(22)11-6-7-13(16(17,18)19)20-9(11)2/h6-8,10H,3-5H2,1-2H3
InChIKeySOJQPRYGJYSDOW-UHFFFAOYSA-N
XLogP4.21
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione (CID 56982338) is 1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione is CCSC=C(C(=O)c1ccc(C(F)(F)F)nc1C)C(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione?
The InChIKey is SOJQPRYGJYSDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2S/c1-3-23-8-12(14(21)10-4-5-10)15(22)11-6-7-13(16(17,18)19)20-9(11)2/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione?
1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione has a molecular weight of 343.37 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(ethylsulfanylmethylidene)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione is sourced from PubChem (CID 56982338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).