6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C16H10F3N3O3S — CID 4202332

IUPAC6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H10F3N3O3S/c1-9-6-13(16(17,18)19)12(7-20)15(21-9)26-8-14(23)10-2-4-11(5-3-10)22(24)25/h2-6H,8H2,1H3
InChIKeyTZGJYBJOOIBITB-UHFFFAOYSA-N
MW381.34 g/mol
LogP4.16
Rot. Bonds5

About 6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4202332) has the molecular formula C16H10F3N3O3S and a molecular weight of 381.34 g/mol. Its IUPAC name is 6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4202332
Molecular FormulaC16H10F3N3O3S
Molecular Weight381.34 g/mol
Exact Mass381.04
IUPAC Name6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H10F3N3O3S/c1-9-6-13(16(17,18)19)12(7-20)15(21-9)26-8-14(23)10-2-4-11(5-3-10)22(24)25/h2-6H,8H2,1H3
InChIKeyTZGJYBJOOIBITB-UHFFFAOYSA-N
XLogP4.16
TPSA96.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 569520
4,6-Dimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carbonitrile
CID 570011
Ethanone, 1-(4-nitrophenyl)-2-(2-quinolinylthio)-, monohydrobromide
CID 3077593
2-Amino-6-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-4-phenylpyridine-3,5-dicarbonitrile
CID 1741119
5-Acetyl-6-methyl-2-{[(4-nitrophenyl)methyl]sulfanyl}pyridine-3-carbonitrile
CID 803830
4-{2-[3-Cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetylamino}benzamide
CID 1238359
N-(4-acetylphenyl)-4-{[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}butanamide
CID 16418164
N-(4-Acetyl-phenyl)-2-(3-cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetamide
CID 609573
4,5,6-Trimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carbonitrile
CID 713788
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 1039996
2-[2-(4-Fluorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 747883
2-[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 1034975

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4202332) is 6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is TZGJYBJOOIBITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3S/c1-9-6-13(16(17,18)19)12(7-20)15(21-9)26-8-14(23)10-2-4-11(5-3-10)22(24)25/h2-6H,8H2,1H3.
What are the key properties of 6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 381.34 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4202332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).