pyridine-3-sulfonic acid;1H-pyridine-4-thione

C10H10N2O3S2 — CID 174652177

IUPACpyridine-3-sulfonic acid;1H-pyridine-4-thione
SMILESO=S(=O)(O)c1cccnc1.S=c1cc[nH]cc1
InChIInChI=1S/C5H5NO3S.C5H5NS/c7-10(8,9)5-2-1-3-6-4-5;7-5-1-3-6-4-2-5/h1-4H,(H,7,8,9);1-4H,(H,6,7)
InChIKeyBVGDPQSRHGJEKJ-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.07
Rot. Bonds1

About pyridine-3-sulfonic acid;1H-pyridine-4-thione

pyridine-3-sulfonic acid;1H-pyridine-4-thione (PubChem CID 174652177) has the molecular formula C10H10N2O3S2 and a molecular weight of 270.34 g/mol. Its IUPAC name is pyridine-3-sulfonic acid;1H-pyridine-4-thione.

Molecular Properties

Compound Namepyridine-3-sulfonic acid;1H-pyridine-4-thione
PubChem CID174652177
Molecular FormulaC10H10N2O3S2
Molecular Weight270.34 g/mol
Exact Mass270.01
IUPAC Namepyridine-3-sulfonic acid;1H-pyridine-4-thione
SMILESO=S(=O)(O)c1cccnc1.S=c1cc[nH]cc1
InChIInChI=1S/C5H5NO3S.C5H5NS/c7-10(8,9)5-2-1-3-6-4-5;7-5-1-3-6-4-2-5/h1-4H,(H,7,8,9);1-4H,(H,6,7)
InChIKeyBVGDPQSRHGJEKJ-UHFFFAOYSA-N
XLogP2.07
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridine-3-sulfonic acid;1H-pyridine-4-thione?
The IUPAC name of pyridine-3-sulfonic acid;1H-pyridine-4-thione (CID 174652177) is pyridine-3-sulfonic acid;1H-pyridine-4-thione.
What is the SMILES notation for pyridine-3-sulfonic acid;1H-pyridine-4-thione?
The canonical SMILES for pyridine-3-sulfonic acid;1H-pyridine-4-thione is O=S(=O)(O)c1cccnc1.S=c1cc[nH]cc1.
What is the InChIKey of pyridine-3-sulfonic acid;1H-pyridine-4-thione?
The InChIKey is BVGDPQSRHGJEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3S.C5H5NS/c7-10(8,9)5-2-1-3-6-4-5;7-5-1-3-6-4-2-5/h1-4H,(H,7,8,9);1-4H,(H,6,7).
What are the key properties of pyridine-3-sulfonic acid;1H-pyridine-4-thione?
pyridine-3-sulfonic acid;1H-pyridine-4-thione has a molecular weight of 270.34 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-3-sulfonic acid;1H-pyridine-4-thione is sourced from PubChem (CID 174652177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).