[2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate

C14H22O8S4 — CID 122694798

About [2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate

[2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate (PubChem CID 122694798) has the molecular formula C14H22O8S4 and a molecular weight of 446.59 g/mol. Its IUPAC name is [2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate.

Molecular Properties

• Compound Name: [2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
• PubChem CID: 122694798
• Molecular Formula: C14H22O8S4
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.02
• IUPAC Name: [2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
• SMILES: O=C(CS)COCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
• InChI: InChI=1S/C14H22O8S4/c15-10(2-23)1-19-6-14(7-20-11(16)3-24,8-21-12(17)4-25)9-22-13(18)5-26/h23-26H,1-9H2
• InChIKey: IMRSXOCHBDDUAB-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 105.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate?

The IUPAC name of [2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate (CID 122694798) is [2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate.

What is the SMILES notation for [2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate?

The canonical SMILES for [2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate is O=C(CS)COCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS.

What is the InChIKey of [2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate?

The InChIKey is IMRSXOCHBDDUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8S4/c15-10(2-23)1-19-6-14(7-20-11(16)3-24,8-21-12(17)4-25)9-22-13(18)5-26/h23-26H,1-9H2.

What are the key properties of [2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate?

[2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate has a molecular weight of 446.59 g/mol, XLogP of -0.09, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate is sourced from PubChem (CID 122694798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).