4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid

C15H14ClNO2S — CID 114791975

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(SCc2ccc(Cl)cc2)c(C(=O)O)c(C)n1
InChIInChI=1S/C15H14ClNO2S/c1-9-7-13(14(15(18)19)10(2)17-9)20-8-11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyXHENWZHIZUGDGN-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.34
Rot. Bonds4

About 4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid

4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid (PubChem CID 114791975) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid
PubChem CID114791975
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(SCc2ccc(Cl)cc2)c(C(=O)O)c(C)n1
InChIInChI=1S/C15H14ClNO2S/c1-9-7-13(14(15(18)19)10(2)17-9)20-8-11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyXHENWZHIZUGDGN-UHFFFAOYSA-N
XLogP4.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
CID 81053869
4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid
CID 81053250
4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 16777869
4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
CID 81053792
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid
CID 11962435
4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid
CID 81053172
5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
CID 16772454
4-(2-fluorophenyl)sulfanyl-2,6-dimethylpyridine-3-carboxylic acid
CID 81053322
2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide
CID 23365635
2,6-dimethyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 81036968
4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine
CID 113221003
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid (CID 114791975) is 4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid is Cc1cc(SCc2ccc(Cl)cc2)c(C(=O)O)c(C)n1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is XHENWZHIZUGDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-9-7-13(14(15(18)19)10(2)17-9)20-8-11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid?
4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 307.80 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 114791975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).