5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid

C15H14ClNO2S — CID 114920159

IUPAC5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCc1cc(C)cc(CSc2cc(C(=O)O)c(Cl)cn2)c1
InChIInChI=1S/C15H14ClNO2S/c1-9-3-10(2)5-11(4-9)8-20-14-6-12(15(18)19)13(16)7-17-14/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyRQHDHJQGEHGHMU-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.34
Rot. Bonds4

About 5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid

5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 114920159) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID114920159
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCc1cc(C)cc(CSc2cc(C(=O)O)c(Cl)cn2)c1
InChIInChI=1S/C15H14ClNO2S/c1-9-3-10(2)5-11(4-9)8-20-14-6-12(15(18)19)13(16)7-17-14/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyRQHDHJQGEHGHMU-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

5-chloro-2-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 114920107
2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid
CID 114920088
5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114920125
5-chloro-2-(2-methylfuran-3-yl)sulfanylpyridine-4-carboxylic acid
CID 107779233
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
5-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114920118
5-chloro-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-4-carboxylic acid
CID 114920144
5-chloro-2-[methyl-[(3-methylphenyl)methyl]amino]pyridine-4-carboxylic acid
CID 114919313
5-chloro-2-naphthalen-2-ylsulfanylpyridine-4-carboxylic acid
CID 114920104
2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371628
5-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 114920084
5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid
CID 114920127

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid (CID 114920159) is 5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid is Cc1cc(C)cc(CSc2cc(C(=O)O)c(Cl)cn2)c1.
What is the InChIKey of 5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is RQHDHJQGEHGHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-9-3-10(2)5-11(4-9)8-20-14-6-12(15(18)19)13(16)7-17-14/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-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 5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114920159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).