4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid

C13H12F5NO2S2 — CID 150218065

IUPAC4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid
SMILESCCCCc1c(C(=O)S)c(C(F)F)nc(C(F)(F)F)c1C(=O)S
InChIInChI=1S/C13H12F5NO2S2/c1-2-3-4-5-6(11(20)22)8(10(14)15)19-9(13(16,17)18)7(5)12(21)23/h10H,2-4H2,1H3,(H,20,22)(H,21,23)
InChIKeyFSWZSIMYHAJTDI-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.52
Rot. Bonds6

About 4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid

4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid (PubChem CID 150218065) has the molecular formula C13H12F5NO2S2 and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid.

Molecular Properties

Compound Name4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid
PubChem CID150218065
Molecular FormulaC13H12F5NO2S2
Molecular Weight373.37 g/mol
Exact Mass373.02
IUPAC Name4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid
SMILESCCCCc1c(C(=O)S)c(C(F)F)nc(C(F)(F)F)c1C(=O)S
InChIInChI=1S/C13H12F5NO2S2/c1-2-3-4-5-6(11(20)22)8(10(14)15)19-9(13(16,17)18)7(5)12(21)23/h10H,2-4H2,1H3,(H,20,22)(H,21,23)
InChIKeyFSWZSIMYHAJTDI-UHFFFAOYSA-N
XLogP4.52
TPSA47.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
CID 87988185
6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
CID 88629709
diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 158893552
5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19813994
methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117644
ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 14347923
ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 86742593
3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013820
ethyl 6-(difluoromethyl)-4-ethyl-5-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117724
2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial
CID 59991749
methyl 5-amino-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174316175
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid?
The IUPAC name of 4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid (CID 150218065) is 4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid.
What is the SMILES notation for 4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid?
The canonical SMILES for 4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid is CCCCc1c(C(=O)S)c(C(F)F)nc(C(F)(F)F)c1C(=O)S.
What is the InChIKey of 4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid?
The InChIKey is FSWZSIMYHAJTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO2S2/c1-2-3-4-5-6(11(20)22)8(10(14)15)19-9(13(16,17)18)7(5)12(21)23/h10H,2-4H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid?
4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid has a molecular weight of 373.37 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid is sourced from PubChem (CID 150218065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).