2-pyridin-4-yl-2-sulfanylacetic acid

C7H7NO2S — CID 19758802

IUPAC2-pyridin-4-yl-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1ccncc1
InChIInChI=1S/C7H7NO2S/c9-7(10)6(11)5-1-3-8-4-2-5/h1-4,6,11H,(H,9,10)
InChIKeySGQNPIDASDSVNL-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.14
Rot. Bonds2

About 2-pyridin-4-yl-2-sulfanylacetic acid

2-pyridin-4-yl-2-sulfanylacetic acid (PubChem CID 19758802) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 2-pyridin-4-yl-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-pyridin-4-yl-2-sulfanylacetic acid
PubChem CID19758802
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name2-pyridin-4-yl-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1ccncc1
InChIInChI=1S/C7H7NO2S/c9-7(10)6(11)5-1-3-8-4-2-5/h1-4,6,11H,(H,9,10)
InChIKeySGQNPIDASDSVNL-UHFFFAOYSA-N
XLogP1.14
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-pyridin-4-ylacetic acid;hydrochloride
CID 42614333
2-oxo-3-pyridin-4-yl-3-sulfanylpropanal
CID 174251235
(2R)-2-piperidin-1-yl-2-pyridin-4-ylacetic acid
CID 95359616
(2R)-2-(dimethylamino)-2-pyridin-4-ylacetic acid
CID 66718288
3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid
CID 116959813
3-methylsulfanyl-2-pyridin-4-ylpropanoic acid
CID 117246613
2-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid
CID 81405988
(1R)-1-pyridin-4-ylethanethiol
CID 92977193
3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid
CID 103258930
3-methylsulfonyl-2-pyridin-4-ylpropanoic acid
CID 117246574
2-pyridin-4-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
CID 116824978
2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid
CID 22460489

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-2-sulfanylacetic acid?
The IUPAC name of 2-pyridin-4-yl-2-sulfanylacetic acid (CID 19758802) is 2-pyridin-4-yl-2-sulfanylacetic acid.
What is the SMILES notation for 2-pyridin-4-yl-2-sulfanylacetic acid?
The canonical SMILES for 2-pyridin-4-yl-2-sulfanylacetic acid is O=C(O)C(S)c1ccncc1.
What is the InChIKey of 2-pyridin-4-yl-2-sulfanylacetic acid?
The InChIKey is SGQNPIDASDSVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c9-7(10)6(11)5-1-3-8-4-2-5/h1-4,6,11H,(H,9,10).
What are the key properties of 2-pyridin-4-yl-2-sulfanylacetic acid?
2-pyridin-4-yl-2-sulfanylacetic acid has a molecular weight of 169.21 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-2-sulfanylacetic acid is sourced from PubChem (CID 19758802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).