4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid

C14H10F3NO2S — CID 79561374

IUPAC4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2ccc(C(F)(F)F)cc2)ccn1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)10-3-1-9(2-4-10)8-21-11-5-6-18-12(7-11)13(19)20/h1-7H,8H2,(H,19,20)
InChIKeyLPCDCGGXTSYDQX-UHFFFAOYSA-N
MW313.30 g/mol
LogP4.09
Rot. Bonds4

About 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid

4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 79561374) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid
PubChem CID79561374
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2ccc(C(F)(F)F)cc2)ccn1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)10-3-1-9(2-4-10)8-21-11-5-6-18-12(7-11)13(19)20/h1-7H,8H2,(H,19,20)
InChIKeyLPCDCGGXTSYDQX-UHFFFAOYSA-N
XLogP4.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79561720
4-[(2,5-difluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554389
4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid
CID 107303411
4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid
CID 79554205
4-[(1-methylpyrazol-4-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79555153
4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
CID 114471358
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554451
5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 11231947
4-(4-tert-butylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43330711
4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 112736376
4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554724
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554792

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid (CID 79561374) is 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid is O=C(O)c1cc(SCc2ccc(C(F)(F)F)cc2)ccn1.
What is the InChIKey of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is LPCDCGGXTSYDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c15-14(16,17)10-3-1-9(2-4-10)8-21-11-5-6-18-12(7-11)13(19)20/h1-7H,8H2,(H,19,20).
What are the key properties of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid?
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid has a molecular weight of 313.30 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79561374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).