[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate

C₁₅H₂₄O₆S₂ — CID 159855363

About [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate

[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate (PubChem CID 159855363) has the molecular formula C₁₅H₂₄O₆S₂ and a molecular weight of 364.49 g/mol. Its IUPAC name is [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
• PubChem CID: 159855363
• Molecular Formula: C₁₅H₂₄O₆S₂
• Molecular Weight: 364.49 g/mol
• Exact Mass: 364.10
• IUPAC Name: [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
• SMILES: CC(=O)C(CSC(=O)OCOC(=O)C(C)C)CC(=O)C(C)(C)S
• InChI: InChI=1S/C15H24O6S2/c1-9(2)13(18)20-8-21-14(19)23-7-11(10(3)16)6-12(17)15(4,5)22/h9,11,22H,6-8H2,1-5H3
• InChIKey: GVEKFGQZFYMGET-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 86.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.49
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate?

The IUPAC name of [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate (CID 159855363) is [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate.

What is the SMILES notation for [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate?

The canonical SMILES for [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate is CC(=O)C(CSC(=O)OCOC(=O)C(C)C)CC(=O)C(C)(C)S.

What is the InChIKey of [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate?

The InChIKey is GVEKFGQZFYMGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6S2/c1-9(2)13(18)20-8-21-14(19)23-7-11(10(3)16)6-12(17)15(4,5)22/h9,11,22H,6-8H2,1-5H3.

What are the key properties of [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate?

[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate has a molecular weight of 364.49 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate is sourced from PubChem (CID 159855363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159855363 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.