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

C13H10ClNO2S — CID 114791988

IUPAC3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2S/c14-10-5-3-9(4-6-10)8-18-11-2-1-7-15-12(11)13(16)17/h1-7H,8H2,(H,16,17)
InChIKeyCDYBRGVGMHAGGT-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.73
Rot. Bonds4

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

3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 114791988) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
PubChem CID114791988
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2S/c14-10-5-3-9(4-6-10)8-18-11-2-1-7-15-12(11)13(16)17/h1-7H,8H2,(H,16,17)
InChIKeyCDYBRGVGMHAGGT-UHFFFAOYSA-N
XLogP3.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-3-(pyridin-4-ylmethylsulfanyl)pyridine-2-carboxamide
CID 23093763
3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile
CID 114790416
3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 63099818
5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
CID 16772454
3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 107063827
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid
CID 114791975
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702
3-(5-chloro-2-fluorobenzoyl)pyridine-2-carboxylic acid
CID 23355556
1-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol
CID 114792411
(4-chlorophenyl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 139753747
(E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 18650173

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid (CID 114791988) is 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid is O=C(O)c1ncccc1SCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is CDYBRGVGMHAGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c14-10-5-3-9(4-6-10)8-18-11-2-1-7-15-12(11)13(16)17/h1-7H,8H2,(H,16,17).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid?
3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid has a molecular weight of 279.75 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 114791988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).