Methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate

C₁₂H₂₀O₄S₂ — CID 118888782

About Methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate

Methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate (PubChem CID 118888782) has the molecular formula C₁₂H₂₀O₄S₂ and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate.

Molecular Properties

• Compound Name: Methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
• PubChem CID: 118888782
• Molecular Formula: C₁₂H₂₀O₄S₂
• Molecular Weight: 292.42 g/mol
• Exact Mass: 292.08
• IUPAC Name: methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
• SMILES: COC(=O)C1OC(C2SCCS2)C(C)[C@@H](O)C1C
• InChI: InChI=1S/C12H20O4S2/c1-6-8(13)7(2)10(12-17-4-5-18-12)16-9(6)11(14)15-3/h6-10,12-13H,4-5H2,1-3H3/t6?,7?,8-,9?,10?/m0/s1
• InChIKey: RACNJBTVNUSKKU-DVOJEQBISA-N
• XLogP: 1.37
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.42
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?

The IUPAC name of Methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate (CID 118888782) is methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate.

What is the SMILES notation for Methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?

The canonical SMILES for Methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate is COC(=O)C1OC(C2SCCS2)C(C)[C@@H](O)C1C.

What is the InChIKey of Methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?

The InChIKey is RACNJBTVNUSKKU-DVOJEQBISA-N. The full InChI is InChI=1S/C12H20O4S2/c1-6-8(13)7(2)10(12-17-4-5-18-12)16-9(6)11(14)15-3/h6-10,12-13H,4-5H2,1-3H3/t6?,7?,8-,9?,10?/m0/s1.

What are the key properties of Methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?

Methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 118888782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118888782 — identifiers, structure, computed properties (public domain)

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