thiopyran-3,4-dione

C5H4O2S — CID 67060904

IUPACthiopyran-3,4-dione
SMILESO=C1C=CSCC1=O
InChIInChI=1S/C5H4O2S/c6-4-1-2-8-3-5(4)7/h1-2H,3H2
InChIKeyLZWJEWVTEXJAPU-UHFFFAOYSA-N
MW128.15 g/mol
LogP0.39
Rot. Bonds

About thiopyran-3,4-dione

thiopyran-3,4-dione (PubChem CID 67060904) has the molecular formula C5H4O2S and a molecular weight of 128.15 g/mol. Its IUPAC name is thiopyran-3,4-dione.

Molecular Properties

Compound Namethiopyran-3,4-dione
PubChem CID67060904
Molecular FormulaC5H4O2S
Molecular Weight128.15 g/mol
Exact Mass127.99
IUPAC Namethiopyran-3,4-dione
SMILESO=C1C=CSCC1=O
InChIInChI=1S/C5H4O2S/c6-4-1-2-8-3-5(4)7/h1-2H,3H2
InChIKeyLZWJEWVTEXJAPU-UHFFFAOYSA-N
XLogP0.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.15
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4H-thiopyran-4-one
CID 136793
2H-Thiopyran-3(4H)-one
CID 542163
2,3-Dihydro-4H-thiopyran-4-one
CID 11804719
thiophen-3(2H)-one
CID 13682918
2-methylthiophen-3(2H)-one
CID 14591614
Thiophene-4,5-dione
CID 20164305
Thiopyran-2,4-dione
CID 20479127
2,3-dihydro-4H-thiopyran-4-one 1,1-dioxide
CID 10374577
5-(Methylsulfanyl)pent-1-en-3-one
CID 12751300
2-Methyl-2,3-dihydrothiopyran-4-one
CID 91753514
3-Methylidenethiopyran-4-one
CID 11018875
2-Methylidenethiopyran-4-one
CID 57031060

Frequently Asked Questions

What is the IUPAC name of thiopyran-3,4-dione?
The IUPAC name of thiopyran-3,4-dione (CID 67060904) is thiopyran-3,4-dione.
What is the SMILES notation for thiopyran-3,4-dione?
The canonical SMILES for thiopyran-3,4-dione is O=C1C=CSCC1=O.
What is the InChIKey of thiopyran-3,4-dione?
The InChIKey is LZWJEWVTEXJAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O2S/c6-4-1-2-8-3-5(4)7/h1-2H,3H2.
What are the key properties of thiopyran-3,4-dione?
thiopyran-3,4-dione has a molecular weight of 128.15 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiopyran-3,4-dione is sourced from PubChem (CID 67060904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).