Ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate

C₁₂H₂₄O₃S — CID 66105497

About Ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate

Ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate (PubChem CID 66105497) has the molecular formula C₁₂H₂₄O₃S and a molecular weight of 248.39 g/mol. Its IUPAC name is ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate.

Molecular Properties

• Compound Name: Ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate
• PubChem CID: 66105497
• Molecular Formula: C₁₂H₂₄O₃S
• Molecular Weight: 248.39 g/mol
• Exact Mass: 248.14
• IUPAC Name: ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate
• SMILES: CCOC(=O)CCCCCSCC(C)CO
• InChI: InChI=1S/C12H24O3S/c1-3-15-12(14)7-5-4-6-8-16-10-11(2)9-13/h11,13H,3-10H2,1-2H3
• InChIKey: CCEHXKGWKWAGHI-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.39
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate?

The IUPAC name of Ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate (CID 66105497) is ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate.

What is the SMILES notation for Ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate?

The canonical SMILES for Ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate is CCOC(=O)CCCCCSCC(C)CO.

What is the InChIKey of Ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate?

The InChIKey is CCEHXKGWKWAGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-3-15-12(14)7-5-4-6-8-16-10-11(2)9-13/h11,13H,3-10H2,1-2H3.

What are the key properties of Ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate?

Ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate has a molecular weight of 248.39 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate is sourced from PubChem (CID 66105497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66105497 — identifiers, structure, computed properties (public domain)

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