5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol

C8H6O3S — CID 142696807

IUPAC5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol
SMILESC=Cc1ccc(O)c2c1S2(=O)=O
InChIInChI=1S/C8H6O3S/c1-2-5-3-4-6(9)8-7(5)12(8,10)11/h2-4,9H,1H2
InChIKeyUIKOZUSKGLBXOA-UHFFFAOYSA-N
MW182.20 g/mol
LogP1.18
Rot. Bonds1

About 5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol

5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol (PubChem CID 142696807) has the molecular formula C8H6O3S and a molecular weight of 182.20 g/mol. Its IUPAC name is 5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol.

Molecular Properties

Compound Name5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol
PubChem CID142696807
Molecular FormulaC8H6O3S
Molecular Weight182.20 g/mol
Exact Mass182.00
IUPAC Name5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol
SMILESC=Cc1ccc(O)c2c1S2(=O)=O
InChIInChI=1S/C8H6O3S/c1-2-5-3-4-6(9)8-7(5)12(8,10)11/h2-4,9H,1H2
InChIKeyUIKOZUSKGLBXOA-UHFFFAOYSA-N
XLogP1.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 67789680
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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol?
The IUPAC name of 5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol (CID 142696807) is 5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol.
What is the SMILES notation for 5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol?
The canonical SMILES for 5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol is C=Cc1ccc(O)c2c1S2(=O)=O.
What is the InChIKey of 5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol?
The InChIKey is UIKOZUSKGLBXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3S/c1-2-5-3-4-6(9)8-7(5)12(8,10)11/h2-4,9H,1H2.
What are the key properties of 5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol?
5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol has a molecular weight of 182.20 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-7,7-dioxo-7λ6-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol is sourced from PubChem (CID 142696807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).