methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C10H10F3NO3S — CID 176667024

IUPACmethyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)(F)F)c(SCCO)c1
InChIInChI=1S/C10H10F3NO3S/c1-17-9(16)6-4-7(18-3-2-15)8(14-5-6)10(11,12)13/h4-5,15H,2-3H2,1H3
InChIKeyBCERXEMBMIQSSW-UHFFFAOYSA-N
MW281.25 g/mol
LogP1.97
Rot. Bonds4

About methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 176667024) has the molecular formula C10H10F3NO3S and a molecular weight of 281.25 g/mol. Its IUPAC name is methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID176667024
Molecular FormulaC10H10F3NO3S
Molecular Weight281.25 g/mol
Exact Mass281.03
IUPAC Namemethyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)(F)F)c(SCCO)c1
InChIInChI=1S/C10H10F3NO3S/c1-17-9(16)6-4-7(18-3-2-15)8(14-5-6)10(11,12)13/h4-5,15H,2-3H2,1H3
InChIKeyBCERXEMBMIQSSW-UHFFFAOYSA-N
XLogP1.97
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one
CID 167658009
methyl 6-(hydroxymethyl)-5-methylpyridine-3-carboxylate
CID 127263097
methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 133089897
methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134664019
methyl 6-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635594
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230
methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate
CID 150876746
methyl 4-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133101747
methyl 4-(difluoromethyl)-5-fluoro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133103913
methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate
CID 150603991
methyl 5-amino-6-(difluoromethyl)pyridine-3-carboxylate
CID 130094865
methyl 5-fluoro-3-methyl-2-(trifluoromethyl)pyridine-4-carboxylate
CID 169249087

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 176667024) is methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(C(F)(F)F)c(SCCO)c1.
What is the InChIKey of methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is BCERXEMBMIQSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c1-17-9(16)6-4-7(18-3-2-15)8(14-5-6)10(11,12)13/h4-5,15H,2-3H2,1H3.
What are the key properties of methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 281.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 176667024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).