S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate

C₁₃H₂₆O₂S — CID 14386130

About S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate

S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate (PubChem CID 14386130) has the molecular formula C₁₃H₂₆O₂S and a molecular weight of 246.42 g/mol. Its IUPAC name is S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate.

Molecular Properties

• Compound Name: S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate
• PubChem CID: 14386130
• Molecular Formula: C₁₃H₂₆O₂S
• Molecular Weight: 246.42 g/mol
• Exact Mass: 246.17
• IUPAC Name: S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate
• SMILES: CCCCCCC[C@@H](O)[C@H](C)C(=O)SCC
• InChI: InChI=1S/C13H26O2S/c1-4-6-7-8-9-10-12(14)11(3)13(15)16-5-2/h11-12,14H,4-10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: PTEIIPIZGHZZLD-NWDGAFQWSA-N
• XLogP: 3.62
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	246.42
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate?

The IUPAC name of S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate (CID 14386130) is S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate.

What is the SMILES notation for S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate?

The canonical SMILES for S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate is CCCCCCC[C@@H](O)[C@H](C)C(=O)SCC.

What is the InChIKey of S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate?

The InChIKey is PTEIIPIZGHZZLD-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H26O2S/c1-4-6-7-8-9-10-12(14)11(3)13(15)16-5-2/h11-12,14H,4-10H2,1-3H3/t11-,12+/m0/s1.

What are the key properties of S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate?

S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate has a molecular weight of 246.42 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate is sourced from PubChem (CID 14386130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 14386130 — identifiers, structure, computed properties (public domain)

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