4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane

C₁₂H₂₀OS — CID 115410369

About 4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane

4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane (PubChem CID 115410369) has the molecular formula C₁₂H₂₀OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane
• PubChem CID: 115410369
• Molecular Formula: C₁₂H₂₀OS
• Molecular Weight: 212.36 g/mol
• Exact Mass: 212.12
• IUPAC Name: 4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane
• SMILES: C=CCC1CCOC2(CCSCC2)C1
• InChI: InChI=1S/C12H20OS/c1-2-3-11-4-7-13-12(10-11)5-8-14-9-6-12/h2,11H,1,3-10H2
• InChIKey: ZKLWTXOURAKKGG-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	212.36
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane?

The IUPAC name of 4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane (CID 115410369) is 4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane.

What is the SMILES notation for 4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane?

The canonical SMILES for 4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane is C=CCC1CCOC2(CCSCC2)C1.

What is the InChIKey of 4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane?

The InChIKey is ZKLWTXOURAKKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-2-3-11-4-7-13-12(10-11)5-8-14-9-6-12/h2,11H,1,3-10H2.

What are the key properties of 4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane?

4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane has a molecular weight of 212.36 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane is sourced from PubChem (CID 115410369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115410369 — identifiers, structure, computed properties (public domain)

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