5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide

C8H12O3S — CID 87104570

IUPAC5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
SMILESC=CC1CCC2OS(=O)OC2C1
InChIInChI=1S/C8H12O3S/c1-2-6-3-4-7-8(5-6)11-12(9)10-7/h2,6-8H,1,3-5H2
InChIKeyCHWPCLXWMABXOW-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.34
Rot. Bonds1

About 5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide

5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide (PubChem CID 87104570) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide.

Molecular Properties

Compound Name5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
PubChem CID87104570
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
SMILESC=CC1CCC2OS(=O)OC2C1
InChIInChI=1S/C8H12O3S/c1-2-6-3-4-7-8(5-6)11-12(9)10-7/h2,6-8H,1,3-5H2
InChIKeyCHWPCLXWMABXOW-UHFFFAOYSA-N
XLogP1.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The IUPAC name of 5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide (CID 87104570) is 5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide.
What is the SMILES notation for 5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The canonical SMILES for 5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide is C=CC1CCC2OS(=O)OC2C1.
What is the InChIKey of 5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The InChIKey is CHWPCLXWMABXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-6-3-4-7-8(5-6)11-12(9)10-7/h2,6-8H,1,3-5H2.
What are the key properties of 5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide has a molecular weight of 188.25 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide is sourced from PubChem (CID 87104570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).