2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid

C8H7NO4S — CID 736251

IUPAC2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)CSc1ncccc1C(=O)O
InChIInChI=1S/C8H7NO4S/c10-6(11)4-14-7-5(8(12)13)2-1-3-9-7/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyLWYLTYOUJNZLKD-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.96
Rot. Bonds4

About 2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid

2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 736251) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID736251
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)CSc1ncccc1C(=O)O
InChIInChI=1S/C8H7NO4S/c10-6(11)4-14-7-5(8(12)13)2-1-3-9-7/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyLWYLTYOUJNZLKD-UHFFFAOYSA-N
XLogP0.96
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid (CID 736251) is 2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid is O=C(O)CSc1ncccc1C(=O)O.
What is the InChIKey of 2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is LWYLTYOUJNZLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c10-6(11)4-14-7-5(8(12)13)2-1-3-9-7/h1-3H,4H2,(H,10,11)(H,12,13).
What are the key properties of 2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid?
2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 213.21 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 736251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).