3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid

C15H15NO2S — CID 63098284

IUPAC3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid
SMILESCc1cccc(CSCc2cccnc2C(=O)O)c1
InChIInChI=1S/C15H15NO2S/c1-11-4-2-5-12(8-11)9-19-10-13-6-3-7-16-14(13)15(17)18/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyJXSXJNHAECCVMO-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.52
Rot. Bonds5

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

3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid (PubChem CID 63098284) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid
PubChem CID63098284
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid
SMILESCc1cccc(CSCc2cccnc2C(=O)O)c1
InChIInChI=1S/C15H15NO2S/c1-11-4-2-5-12(8-11)9-19-10-13-6-3-7-16-14(13)15(17)18/h2-8H,9-10H2,1H3,(H,17,18)
InChIKeyJXSXJNHAECCVMO-UHFFFAOYSA-N
XLogP3.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine
CID 62770937
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
[3-[(3-methylphenyl)methylsulfanylmethyl]-2-pyridinyl]hydrazine
CID 62764191
3-[[2-(3-methylphenyl)acetyl]amino]pyridine-2-carboxylic acid
CID 104740367
3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63098781
3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid
CID 55182251
3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 66104771
5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 62770742
N-methyl-3-[2-(3-methylphenyl)ethyl]pyridine-2-carboxamide
CID 18338468
5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62771097
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106926190
acetic acid;3-ethylpyridine-2-carboxylic acid
CID 118035690

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid (CID 63098284) is 3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid is Cc1cccc(CSCc2cccnc2C(=O)O)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid?
The InChIKey is JXSXJNHAECCVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-11-4-2-5-12(8-11)9-19-10-13-6-3-7-16-14(13)15(17)18/h2-8H,9-10H2,1H3,(H,17,18).
What are the key properties of 3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid?
3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid has a molecular weight of 273.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 63098284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).