4H-pyran-3-thione

C5H6OS — CID 6428937

IUPAC4H-pyran-3-thione
SMILESS=C1CC=COC1
InChIInChI=1S/C5H6OS/c7-5-2-1-3-6-4-5/h1,3H,2,4H2
InChIKeyFUTCFJQVPUDGAC-UHFFFAOYSA-N
MW114.17 g/mol
LogP1.29
Rot. Bonds

About 4H-pyran-3-thione

4H-pyran-3-thione (PubChem CID 6428937) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is 4H-pyran-3-thione.

Molecular Properties

Compound Name4H-pyran-3-thione
PubChem CID6428937
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name4H-pyran-3-thione
SMILESS=C1CC=COC1
InChIInChI=1S/C5H6OS/c7-5-2-1-3-6-4-5/h1,3H,2,4H2
InChIKeyFUTCFJQVPUDGAC-UHFFFAOYSA-N
XLogP1.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4H-pyran-4-thione
CID 136883
Dihydrothio-pyran
CID 129785048
3,4-Dihydropyran-2-thione
CID 54165213
(4-Sulfanylidenepyran-2-ylidene)methanone
CID 57315701
3-Methylpyran-4-thione
CID 59585190
2,3-Dihydropyran-4-thione
CID 59986306
2-Sulfinyl-3,4-dihydropyran
CID 140025090
3-sulfonyl-4H-pyran
CID 140988757
3,4-Dihydropyran-2,2-dithiol
CID 141076800
3,4-dihydro-2H-pyran-3-thiol
CID 141161068
3,4-dihydro-2H-pyran-5-yl thiohypoiodite
CID 144903823
3,4-dihydro-2H-pyran;sulfane
CID 174519191

Frequently Asked Questions

What is the IUPAC name of 4H-pyran-3-thione?
The IUPAC name of 4H-pyran-3-thione (CID 6428937) is 4H-pyran-3-thione.
What is the SMILES notation for 4H-pyran-3-thione?
The canonical SMILES for 4H-pyran-3-thione is S=C1CC=COC1.
What is the InChIKey of 4H-pyran-3-thione?
The InChIKey is FUTCFJQVPUDGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c7-5-2-1-3-6-4-5/h1,3H,2,4H2.
What are the key properties of 4H-pyran-3-thione?
4H-pyran-3-thione has a molecular weight of 114.17 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyran-3-thione is sourced from PubChem (CID 6428937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).