6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid

C14H14F5NO2S2 — CID 87988185

IUPAC6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
SMILESCOC(=S)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)S)c1CC(C)C
InChIInChI=1S/C14H14F5NO2S2/c1-5(2)4-6-7(13(24)22-3)9(11(15)16)20-10(14(17,18)19)8(6)12(21)23/h5,11H,4H2,1-3H3,(H,21,23)
InChIKeyWQXIVTAVPSBBLX-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.63
Rot. Bonds5

About 6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid

6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid (PubChem CID 87988185) has the molecular formula C14H14F5NO2S2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid.

Molecular Properties

Compound Name6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
PubChem CID87988185
Molecular FormulaC14H14F5NO2S2
Molecular Weight387.40 g/mol
Exact Mass387.04
IUPAC Name6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
SMILESCOC(=S)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)S)c1CC(C)C
InChIInChI=1S/C14H14F5NO2S2/c1-5(2)4-6-7(13(24)22-3)9(11(15)16)20-10(14(17,18)19)8(6)12(21)23/h5,11H,4H2,1-3H3,(H,21,23)
InChIKeyWQXIVTAVPSBBLX-UHFFFAOYSA-N
XLogP4.63
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid?
The IUPAC name of 6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid (CID 87988185) is 6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid.
What is the SMILES notation for 6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid?
The canonical SMILES for 6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid is COC(=S)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)S)c1CC(C)C.
What is the InChIKey of 6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid?
The InChIKey is WQXIVTAVPSBBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NO2S2/c1-5(2)4-6-7(13(24)22-3)9(11(15)16)20-10(14(17,18)19)8(6)12(21)23/h5,11H,4H2,1-3H3,(H,21,23).
What are the key properties of 6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid?
6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid has a molecular weight of 387.40 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid is sourced from PubChem (CID 87988185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).