2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid

C15H15NO2S2 — CID 43240998

IUPAC2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1ccc(SCCSc2ncccc2C(=O)O)cc1
InChIInChI=1S/C15H15NO2S2/c1-11-4-6-12(7-5-11)19-9-10-20-14-13(15(17)18)3-2-8-16-14/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyARKQPLIEPOCLCF-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.97
Rot. Bonds6

About 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid

2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 43240998) has the molecular formula C15H15NO2S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
PubChem CID43240998
Molecular FormulaC15H15NO2S2
Molecular Weight305.42 g/mol
Exact Mass305.05
IUPAC Name2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1ccc(SCCSc2ncccc2C(=O)O)cc1
InChIInChI=1S/C15H15NO2S2/c1-11-4-6-12(7-5-11)19-9-10-20-14-13(15(17)18)3-2-8-16-14/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyARKQPLIEPOCLCF-UHFFFAOYSA-N
XLogP3.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 80700083
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2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
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2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
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2-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 24691069
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2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 82889436
2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 63265060
2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid
CID 114491383
2-[(5-methyl-3-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 102880277
2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
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CID 86193847

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid (CID 43240998) is 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid is Cc1ccc(SCCSc2ncccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is ARKQPLIEPOCLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S2/c1-11-4-6-12(7-5-11)19-9-10-20-14-13(15(17)18)3-2-8-16-14/h2-8H,9-10H2,1H3,(H,17,18).
What are the key properties of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid?
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 43240998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).