1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one

C8H8F3NOS — CID 134419074

IUPAC1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(F)(F)F)c(S)c(=O)n1C
InChIInChI=1S/C8H8F3NOS/c1-4-3-5(8(9,10)11)6(14)7(13)12(4)2/h3,14H,1-2H3
InChIKeyGRIKFGVTKDROPS-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.00
Rot. Bonds

About 1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one

1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 134419074) has the molecular formula C8H8F3NOS and a molecular weight of 223.22 g/mol. Its IUPAC name is 1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one
PubChem CID134419074
Molecular FormulaC8H8F3NOS
Molecular Weight223.22 g/mol
Exact Mass223.03
IUPAC Name1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(F)(F)F)c(S)c(=O)n1C
InChIInChI=1S/C8H8F3NOS/c1-4-3-5(8(9,10)11)6(14)7(13)12(4)2/h3,14H,1-2H3
InChIKeyGRIKFGVTKDROPS-UHFFFAOYSA-N
XLogP2.00
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one (CID 134419074) is 1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one is Cc1cc(C(F)(F)F)c(S)c(=O)n1C.
What is the InChIKey of 1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is GRIKFGVTKDROPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NOS/c1-4-3-5(8(9,10)11)6(14)7(13)12(4)2/h3,14H,1-2H3.
What are the key properties of 1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one?
1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 223.22 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-3-sulfanyl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 134419074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).