1-sulfanyl-2H-pyridine-2-sulfonic acid

C5H7NO3S2 — CID 20573960

IUPAC1-sulfanyl-2H-pyridine-2-sulfonic acid
SMILESO=S(=O)(O)C1C=CC=CN1S
InChIInChI=1S/C5H7NO3S2/c7-11(8,9)5-3-1-2-4-6(5)10/h1-5,10H,(H,7,8,9)
InChIKeyPESCNYRVMBVISY-UHFFFAOYSA-N
MW193.25 g/mol
LogP0.43
Rot. Bonds1

About 1-sulfanyl-2H-pyridine-2-sulfonic acid

1-sulfanyl-2H-pyridine-2-sulfonic acid (PubChem CID 20573960) has the molecular formula C5H7NO3S2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-sulfanyl-2H-pyridine-2-sulfonic acid.

Molecular Properties

Compound Name1-sulfanyl-2H-pyridine-2-sulfonic acid
PubChem CID20573960
Molecular FormulaC5H7NO3S2
Molecular Weight193.25 g/mol
Exact Mass192.99
IUPAC Name1-sulfanyl-2H-pyridine-2-sulfonic acid
SMILESO=S(=O)(O)C1C=CC=CN1S
InChIInChI=1S/C5H7NO3S2/c7-11(8,9)5-3-1-2-4-6(5)10/h1-5,10H,(H,7,8,9)
InChIKeyPESCNYRVMBVISY-UHFFFAOYSA-N
XLogP0.43
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanyl-2H-pyridine-2-sulfonic acid?
The IUPAC name of 1-sulfanyl-2H-pyridine-2-sulfonic acid (CID 20573960) is 1-sulfanyl-2H-pyridine-2-sulfonic acid.
What is the SMILES notation for 1-sulfanyl-2H-pyridine-2-sulfonic acid?
The canonical SMILES for 1-sulfanyl-2H-pyridine-2-sulfonic acid is O=S(=O)(O)C1C=CC=CN1S.
What is the InChIKey of 1-sulfanyl-2H-pyridine-2-sulfonic acid?
The InChIKey is PESCNYRVMBVISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S2/c7-11(8,9)5-3-1-2-4-6(5)10/h1-5,10H,(H,7,8,9).
What are the key properties of 1-sulfanyl-2H-pyridine-2-sulfonic acid?
1-sulfanyl-2H-pyridine-2-sulfonic acid has a molecular weight of 193.25 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyl-2H-pyridine-2-sulfonic acid is sourced from PubChem (CID 20573960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).