4-(methylsulfanylmethyl)pyridine-2-carboxylic acid

C8H9NO2S — CID 63884403

IUPAC4-(methylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESCSCc1ccnc(C(=O)O)c1
InChIInChI=1S/C8H9NO2S/c1-12-5-6-2-3-9-7(4-6)8(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyZMOSDLOEPXSYSJ-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.64
Rot. Bonds3

About 4-(methylsulfanylmethyl)pyridine-2-carboxylic acid

4-(methylsulfanylmethyl)pyridine-2-carboxylic acid (PubChem CID 63884403) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)pyridine-2-carboxylic acid
PubChem CID63884403
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name4-(methylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESCSCc1ccnc(C(=O)O)c1
InChIInChI=1S/C8H9NO2S/c1-12-5-6-2-3-9-7(4-6)8(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyZMOSDLOEPXSYSJ-UHFFFAOYSA-N
XLogP1.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63883811
4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid
CID 107760823
4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 112736376
4-(aminomethyl)pyridine-2-carboxylic acid;hydrochloride
CID 139035417
4-[(2,4-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 63886335
4-docosylpyridine-2-carboxylic acid
CID 174759337
4-[(dibutylamino)methyl]pyridine-2-carboxylic acid
CID 63880878
4-[[methyl(3-methylbutyl)amino]methyl]pyridine-2-carboxylic acid
CID 63881450
4-[(1-methylpyrazol-4-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79555153
4-[[cyclopropyl(ethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63883028
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 63883800

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(methylsulfanylmethyl)pyridine-2-carboxylic acid (CID 63884403) is 4-(methylsulfanylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(methylsulfanylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(methylsulfanylmethyl)pyridine-2-carboxylic acid is CSCc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-(methylsulfanylmethyl)pyridine-2-carboxylic acid?
The InChIKey is ZMOSDLOEPXSYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-12-5-6-2-3-9-7(4-6)8(10)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 4-(methylsulfanylmethyl)pyridine-2-carboxylic acid?
4-(methylsulfanylmethyl)pyridine-2-carboxylic acid has a molecular weight of 183.23 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 63884403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).