2H-thiopyran-3-sulfonic acid

C5H6O3S2 — CID 174540202

IUPAC2H-thiopyran-3-sulfonic acid
SMILESO=S(=O)(O)C1=CC=CSC1
InChIInChI=1S/C5H6O3S2/c6-10(7,8)5-2-1-3-9-4-5/h1-3H,4H2,(H,6,7,8)
InChIKeyPKLAHCYFCKKKCG-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.02
Rot. Bonds1

About 2H-thiopyran-3-sulfonic acid

2H-thiopyran-3-sulfonic acid (PubChem CID 174540202) has the molecular formula C5H6O3S2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2H-thiopyran-3-sulfonic acid.

Molecular Properties

Compound Name2H-thiopyran-3-sulfonic acid
PubChem CID174540202
Molecular FormulaC5H6O3S2
Molecular Weight178.23 g/mol
Exact Mass177.98
IUPAC Name2H-thiopyran-3-sulfonic acid
SMILESO=S(=O)(O)C1=CC=CSC1
InChIInChI=1S/C5H6O3S2/c6-10(7,8)5-2-1-3-9-4-5/h1-3H,4H2,(H,6,7,8)
InChIKeyPKLAHCYFCKKKCG-UHFFFAOYSA-N
XLogP1.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-thiopyran-3-sulfonic acid?
The IUPAC name of 2H-thiopyran-3-sulfonic acid (CID 174540202) is 2H-thiopyran-3-sulfonic acid.
What is the SMILES notation for 2H-thiopyran-3-sulfonic acid?
The canonical SMILES for 2H-thiopyran-3-sulfonic acid is O=S(=O)(O)C1=CC=CSC1.
What is the InChIKey of 2H-thiopyran-3-sulfonic acid?
The InChIKey is PKLAHCYFCKKKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S2/c6-10(7,8)5-2-1-3-9-4-5/h1-3H,4H2,(H,6,7,8).
What are the key properties of 2H-thiopyran-3-sulfonic acid?
2H-thiopyran-3-sulfonic acid has a molecular weight of 178.23 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-thiopyran-3-sulfonic acid is sourced from PubChem (CID 174540202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).