1H-pyridine-2-thione;3-sulfanylpropanoic acid

C8H11NO2S2 — CID 145287515

IUPAC1H-pyridine-2-thione;3-sulfanylpropanoic acid
SMILESO=C(O)CCS.S=c1cccc[nH]1
InChIInChI=1S/C5H5NS.C3H6O2S/c7-5-3-1-2-4-6-5;4-3(5)1-2-6/h1-4H,(H,6,7);6H,1-2H2,(H,4,5)
InChIKeyWLUJCFAAIQPQHW-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.14
Rot. Bonds2

About 1H-pyridine-2-thione;3-sulfanylpropanoic acid

1H-pyridine-2-thione;3-sulfanylpropanoic acid (PubChem CID 145287515) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is 1H-pyridine-2-thione;3-sulfanylpropanoic acid.

Molecular Properties

Compound Name1H-pyridine-2-thione;3-sulfanylpropanoic acid
PubChem CID145287515
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Name1H-pyridine-2-thione;3-sulfanylpropanoic acid
SMILESO=C(O)CCS.S=c1cccc[nH]1
InChIInChI=1S/C5H5NS.C3H6O2S/c7-5-3-1-2-4-6-5;4-3(5)1-2-6/h1-4H,(H,6,7);6H,1-2H2,(H,4,5)
InChIKeyWLUJCFAAIQPQHW-UHFFFAOYSA-N
XLogP2.14
TPSA53.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid
CID 18648390
3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid
CID 19814670
acetic acid;1H-pyridine-2-thione
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4-(1,2-Dihydropyridin-6-yldisulfanyl)butanoic acid
CID 88951813
4-(1,2-Dihydropyridin-2-yldisulfanyl)butanoic acid
CID 89225434
1H-pyridine-2-thione;2-sulfanylethyl acetate
CID 144947757
1H-pyridine-2-thione;4-sulfanylbutanoic acid
CID 145287528
L-Alanine,3-(2-pyridinyldithio)-(9CI)
CID 53249796
2-amino-3-sulfanylpropanoic acid;1H-pyridine-2-thione
CID 71317998
2-Amino-3-(1,2-dihydropyridin-2-yldisulfanyl)propanoic acid
CID 144258997

Frequently Asked Questions

What is the IUPAC name of 1H-pyridine-2-thione;3-sulfanylpropanoic acid?
The IUPAC name of 1H-pyridine-2-thione;3-sulfanylpropanoic acid (CID 145287515) is 1H-pyridine-2-thione;3-sulfanylpropanoic acid.
What is the SMILES notation for 1H-pyridine-2-thione;3-sulfanylpropanoic acid?
The canonical SMILES for 1H-pyridine-2-thione;3-sulfanylpropanoic acid is O=C(O)CCS.S=c1cccc[nH]1.
What is the InChIKey of 1H-pyridine-2-thione;3-sulfanylpropanoic acid?
The InChIKey is WLUJCFAAIQPQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NS.C3H6O2S/c7-5-3-1-2-4-6-5;4-3(5)1-2-6/h1-4H,(H,6,7);6H,1-2H2,(H,4,5).
What are the key properties of 1H-pyridine-2-thione;3-sulfanylpropanoic acid?
1H-pyridine-2-thione;3-sulfanylpropanoic acid has a molecular weight of 217.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyridine-2-thione;3-sulfanylpropanoic acid is sourced from PubChem (CID 145287515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).