(E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one

C14H16F3NOS — CID 123946553

IUPAC(E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one
SMILESCC(=O)C/C=C(\C)CSc1ccc(C(F)(F)F)c(C)n1
InChIInChI=1S/C14H16F3NOS/c1-9(4-5-10(2)19)8-20-13-7-6-12(11(3)18-13)14(15,16)17/h4,6-7H,5,8H2,1-3H3/b9-4+
InChIKeyNVWBMLDIAGURCO-RUDMXATFSA-N
MW303.35 g/mol
LogP4.43
Rot. Bonds5

About (E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one

(E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one (PubChem CID 123946553) has the molecular formula C14H16F3NOS and a molecular weight of 303.35 g/mol. Its IUPAC name is (E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one.

Molecular Properties

Compound Name(E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one
PubChem CID123946553
Molecular FormulaC14H16F3NOS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name(E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one
SMILESCC(=O)C/C=C(\C)CSc1ccc(C(F)(F)F)c(C)n1
InChIInChI=1S/C14H16F3NOS/c1-9(4-5-10(2)19)8-20-13-7-6-12(11(3)18-13)14(15,16)17/h4,6-7H,5,8H2,1-3H3/b9-4+
InChIKeyNVWBMLDIAGURCO-RUDMXATFSA-N
XLogP4.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-propyl-3-(trifluoromethyl)pyridine
CID 145086517
[6-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazine
CID 138527432
2-quinolin-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 35990470
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[(5-methyl-2-pyridinyl)sulfanyl]acetamide
CID 134007808
4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one
CID 151415554
1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-one
CID 117115013
1-[3-hydroxy-2-iodo-6-(trifluoromethyl)phenyl]ethanone
CID 171025509
N-[2,6-dimethyl-3,5-bis(trifluoromethyl)phenyl]acetamide
CID 4737648
bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 139698650
diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate
CID 136644841
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24630975
2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate
CID 143817709

Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one?
The IUPAC name of (E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one (CID 123946553) is (E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one.
What is the SMILES notation for (E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one?
The canonical SMILES for (E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one is CC(=O)C/C=C(\C)CSc1ccc(C(F)(F)F)c(C)n1.
What is the InChIKey of (E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one?
The InChIKey is NVWBMLDIAGURCO-RUDMXATFSA-N. The full InChI is InChI=1S/C14H16F3NOS/c1-9(4-5-10(2)19)8-20-13-7-6-12(11(3)18-13)14(15,16)17/h4,6-7H,5,8H2,1-3H3/b9-4+.
What are the key properties of (E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one?
(E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one has a molecular weight of 303.35 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-6-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hex-4-en-2-one is sourced from PubChem (CID 123946553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).