Ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate

C₁₄H₂₂O₂S — CID 162417086

About Ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate

Ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate (PubChem CID 162417086) has the molecular formula C₁₄H₂₂O₂S and a molecular weight of 254.39 g/mol. Its IUPAC name is ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate.

Molecular Properties

• Compound Name: Ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
• PubChem CID: 162417086
• Molecular Formula: C₁₄H₂₂O₂S
• Molecular Weight: 254.39 g/mol
• Exact Mass: 254.13
• IUPAC Name: ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
• SMILES: CCOC(=O)C1SCC=CC1CCC=C(C)C
• InChI: InChI=1S/C14H22O2S/c1-4-16-14(15)13-12(9-6-10-17-13)8-5-7-11(2)3/h6-7,9,12-13H,4-5,8,10H2,1-3H3
• InChIKey: OJTSOIXPDZYKRP-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.39
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate?

The IUPAC name of Ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate (CID 162417086) is ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate.

What is the SMILES notation for Ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate?

The canonical SMILES for Ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate is CCOC(=O)C1SCC=CC1CCC=C(C)C.

What is the InChIKey of Ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate?

The InChIKey is OJTSOIXPDZYKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-4-16-14(15)13-12(9-6-10-17-13)8-5-7-11(2)3/h6-7,9,12-13H,4-5,8,10H2,1-3H3.

What are the key properties of Ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate?

Ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate has a molecular weight of 254.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 162417086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162417086 — identifiers, structure, computed properties (public domain)

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