5-(methylsulfanylmethyl)pyridine-3-carboxylic acid

C8H9NO2S — CID 117212726

IUPAC5-(methylsulfanylmethyl)pyridine-3-carboxylic acid
SMILESCSCc1cncc(C(=O)O)c1
InChIInChI=1S/C8H9NO2S/c1-12-5-6-2-7(8(10)11)4-9-3-6/h2-4H,5H2,1H3,(H,10,11)
InChIKeyKHRQSILNPPSDIB-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.64
Rot. Bonds3

About 5-(methylsulfanylmethyl)pyridine-3-carboxylic acid

5-(methylsulfanylmethyl)pyridine-3-carboxylic acid (PubChem CID 117212726) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)pyridine-3-carboxylic acid
PubChem CID117212726
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name5-(methylsulfanylmethyl)pyridine-3-carboxylic acid
SMILESCSCc1cncc(C(=O)O)c1
InChIInChI=1S/C8H9NO2S/c1-12-5-6-2-7(8(10)11)4-9-3-6/h2-4H,5H2,1H3,(H,10,11)
InChIKeyKHRQSILNPPSDIB-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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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(methylsulfanylmethyl)pyridine-3-carboxylic acid (CID 117212726) is 5-(methylsulfanylmethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(methylsulfanylmethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(methylsulfanylmethyl)pyridine-3-carboxylic acid is CSCc1cncc(C(=O)O)c1.
What is the InChIKey of 5-(methylsulfanylmethyl)pyridine-3-carboxylic acid?
The InChIKey is KHRQSILNPPSDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-12-5-6-2-7(8(10)11)4-9-3-6/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 5-(methylsulfanylmethyl)pyridine-3-carboxylic acid?
5-(methylsulfanylmethyl)pyridine-3-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 5-(methylsulfanylmethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 117212726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).