3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid

C13H9Cl2NO2S — CID 107063827

IUPAC3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C13H9Cl2NO2S/c14-9-3-1-8(2-4-9)7-19-12-11(15)10(13(17)18)5-6-16-12/h1-6H,7H2,(H,17,18)
InChIKeyFCAZUYNEEAOCTR-UHFFFAOYSA-N
MW314.19 g/mol
LogP4.38
Rot. Bonds4

About 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid

3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 107063827) has the molecular formula C13H9Cl2NO2S and a molecular weight of 314.19 g/mol. Its IUPAC name is 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID107063827
Molecular FormulaC13H9Cl2NO2S
Molecular Weight314.19 g/mol
Exact Mass312.97
IUPAC Name3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C13H9Cl2NO2S/c14-9-3-1-8(2-4-9)7-19-12-11(15)10(13(17)18)5-6-16-12/h1-6H,7H2,(H,17,18)
InChIKeyFCAZUYNEEAOCTR-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

2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid
CID 107063650
3-chloro-2-pyrimidin-2-ylsulfanylpyridine-4-carboxylic acid
CID 107063696
3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 114791988
4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 16777869
3-chloro-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid
CID 107063804
3-chloropyridine-2,4-dicarboxylic acid
CID 134247663
5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
CID 16772454
3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 107063739
lithium;2,3-dichloropyridine-4-carboxylic acid;hydride
CID 174387872
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 746135
3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide
CID 107060952
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid (CID 107063827) is 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(SCc2ccc(Cl)cc2)c1Cl.
What is the InChIKey of 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is FCAZUYNEEAOCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2S/c14-9-3-1-8(2-4-9)7-19-12-11(15)10(13(17)18)5-6-16-12/h1-6H,7H2,(H,17,18).
What are the key properties of 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid?
3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-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 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 107063827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).