3,6-dihydro-2H-thiopyran 1-oxide

C5H8OS — CID 13436478

IUPAC3,6-dihydro-2H-thiopyran 1-oxide
SMILESO=S1CC=CCC1
InChIInChI=1S/C5H8OS/c6-7-4-2-1-3-5-7/h1-2H,3-5H2
InChIKeyYRQKMKZVLWCWPB-UHFFFAOYSA-N
MW116.18 g/mol
LogP0.69
Rot. Bonds

About 3,6-dihydro-2H-thiopyran 1-oxide

3,6-dihydro-2H-thiopyran 1-oxide (PubChem CID 13436478) has the molecular formula C5H8OS and a molecular weight of 116.18 g/mol. Its IUPAC name is 3,6-dihydro-2H-thiopyran 1-oxide.

Molecular Properties

Compound Name3,6-dihydro-2H-thiopyran 1-oxide
PubChem CID13436478
Molecular FormulaC5H8OS
Molecular Weight116.18 g/mol
Exact Mass116.03
IUPAC Name3,6-dihydro-2H-thiopyran 1-oxide
SMILESO=S1CC=CCC1
InChIInChI=1S/C5H8OS/c6-7-4-2-1-3-5-7/h1-2H,3-5H2
InChIKeyYRQKMKZVLWCWPB-UHFFFAOYSA-N
XLogP0.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.18
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydro-2H-thiopyran 1-oxide?
The IUPAC name of 3,6-dihydro-2H-thiopyran 1-oxide (CID 13436478) is 3,6-dihydro-2H-thiopyran 1-oxide.
What is the SMILES notation for 3,6-dihydro-2H-thiopyran 1-oxide?
The canonical SMILES for 3,6-dihydro-2H-thiopyran 1-oxide is O=S1CC=CCC1.
What is the InChIKey of 3,6-dihydro-2H-thiopyran 1-oxide?
The InChIKey is YRQKMKZVLWCWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c6-7-4-2-1-3-5-7/h1-2H,3-5H2.
What are the key properties of 3,6-dihydro-2H-thiopyran 1-oxide?
3,6-dihydro-2H-thiopyran 1-oxide has a molecular weight of 116.18 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-thiopyran 1-oxide is sourced from PubChem (CID 13436478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).