3-sulfonyl-4H-pyran

C5H6O3S — CID 140988757

IUPAC3-sulfonyl-4H-pyran
SMILESO=S(=O)=C1CC=COC1
InChIInChI=1S/C5H6O3S/c6-9(7)5-2-1-3-8-4-5/h1,3H,2,4H2
InChIKeySMNWPXPKJMOLKW-UHFFFAOYSA-N
MW146.17 g/mol
LogP-0.03
Rot. Bonds

About 3-sulfonyl-4H-pyran

3-sulfonyl-4H-pyran (PubChem CID 140988757) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is 3-sulfonyl-4H-pyran.

Molecular Properties

Compound Name3-sulfonyl-4H-pyran
PubChem CID140988757
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Name3-sulfonyl-4H-pyran
SMILESO=S(=O)=C1CC=COC1
InChIInChI=1S/C5H6O3S/c6-9(7)5-2-1-3-8-4-5/h1,3H,2,4H2
InChIKeySMNWPXPKJMOLKW-UHFFFAOYSA-N
XLogP-0.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-sulfonyl-4H-pyran?
The IUPAC name of 3-sulfonyl-4H-pyran (CID 140988757) is 3-sulfonyl-4H-pyran.
What is the SMILES notation for 3-sulfonyl-4H-pyran?
The canonical SMILES for 3-sulfonyl-4H-pyran is O=S(=O)=C1CC=COC1.
What is the InChIKey of 3-sulfonyl-4H-pyran?
The InChIKey is SMNWPXPKJMOLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S/c6-9(7)5-2-1-3-8-4-5/h1,3H,2,4H2.
What are the key properties of 3-sulfonyl-4H-pyran?
3-sulfonyl-4H-pyran has a molecular weight of 146.17 g/mol, XLogP of -0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfonyl-4H-pyran is sourced from PubChem (CID 140988757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).