3-pyridin-3-yl-2-sulfanylidenepropanoic acid

C8H7NO2S — CID 7376223

IUPAC3-pyridin-3-yl-2-sulfanylidenepropanoic acid
SMILESO=C(O)C(=S)Cc1cccnc1
InChIInChI=1S/C8H7NO2S/c10-8(11)7(12)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H,10,11)
InChIKeyLQYYOBWLJPKYEN-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.08
Rot. Bonds3

About 3-pyridin-3-yl-2-sulfanylidenepropanoic acid

3-pyridin-3-yl-2-sulfanylidenepropanoic acid (PubChem CID 7376223) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 3-pyridin-3-yl-2-sulfanylidenepropanoic acid.

Molecular Properties

Compound Name3-pyridin-3-yl-2-sulfanylidenepropanoic acid
PubChem CID7376223
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name3-pyridin-3-yl-2-sulfanylidenepropanoic acid
SMILESO=C(O)C(=S)Cc1cccnc1
InChIInChI=1S/C8H7NO2S/c10-8(11)7(12)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H,10,11)
InChIKeyLQYYOBWLJPKYEN-UHFFFAOYSA-N
XLogP1.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 66868100
CID 66868100
lithium;hydride;2-pyridin-3-ylacetic acid
CID 173026035
2-pyridin-3-ylacetyl chloride
CID 14697475
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide
CID 44818466
1-pyridin-3-ylpent-4-yn-2-one
CID 62551536
2-pyridin-3-yl-1-pyrimidin-5-ylethanone
CID 62553059
pyridin-3-yl 2-pyridin-3-ylacetate
CID 142079829
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
2-[(2-pyridin-3-ylacetyl)amino]oxyacetic acid
CID 63913163
N-(1-hydroxypropan-2-yl)-2-pyridin-3-ylacetamide
CID 62691061
5-hydroxy-1-pyridin-3-ylpentan-2-one
CID 106677611

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-2-sulfanylidenepropanoic acid?
The IUPAC name of 3-pyridin-3-yl-2-sulfanylidenepropanoic acid (CID 7376223) is 3-pyridin-3-yl-2-sulfanylidenepropanoic acid.
What is the SMILES notation for 3-pyridin-3-yl-2-sulfanylidenepropanoic acid?
The canonical SMILES for 3-pyridin-3-yl-2-sulfanylidenepropanoic acid is O=C(O)C(=S)Cc1cccnc1.
What is the InChIKey of 3-pyridin-3-yl-2-sulfanylidenepropanoic acid?
The InChIKey is LQYYOBWLJPKYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c10-8(11)7(12)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H,10,11).
What are the key properties of 3-pyridin-3-yl-2-sulfanylidenepropanoic acid?
3-pyridin-3-yl-2-sulfanylidenepropanoic acid has a molecular weight of 181.22 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-2-sulfanylidenepropanoic acid is sourced from PubChem (CID 7376223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).