4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid

C13H9Cl2NO2S — CID 112736376

IUPAC4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(CSc2cc(Cl)cc(Cl)c2)ccn1
InChIInChI=1S/C13H9Cl2NO2S/c14-9-4-10(15)6-11(5-9)19-7-8-1-2-16-12(3-8)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyBMLGVZUJWAWJCQ-UHFFFAOYSA-N
MW314.19 g/mol
LogP4.38
Rot. Bonds4

About 4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid

4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid (PubChem CID 112736376) has the molecular formula C13H9Cl2NO2S and a molecular weight of 314.19 g/mol. Its IUPAC name is 4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
PubChem CID112736376
Molecular FormulaC13H9Cl2NO2S
Molecular Weight314.19 g/mol
Exact Mass312.97
IUPAC Name4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(CSc2cc(Cl)cc(Cl)c2)ccn1
InChIInChI=1S/C13H9Cl2NO2S/c14-9-4-10(15)6-11(5-9)19-7-8-1-2-16-12(3-8)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyBMLGVZUJWAWJCQ-UHFFFAOYSA-N
XLogP4.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(methylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63884403
4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 63886335
4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63883811
4-[(1-methylpyrazol-4-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79555153
4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79561720
4-chloropyridine-2-carboxylic acid;dihydrochloride
CID 174449778
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid
CID 79561374
4-[(2,5-difluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554389
4-(aminomethyl)pyridine-2-carboxylic acid;hydrochloride
CID 139035417
4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid
CID 107760823
4-[(2,4-dichlorophenoxy)methyl]pyridine-2-carboxylic acid
CID 63884780
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554792

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid (CID 112736376) is 4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid is O=C(O)c1cc(CSc2cc(Cl)cc(Cl)c2)ccn1.
What is the InChIKey of 4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The InChIKey is BMLGVZUJWAWJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2S/c14-9-4-10(15)6-11(5-9)19-7-8-1-2-16-12(3-8)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid has a molecular weight of 314.19 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 112736376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).