2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate

C10H16O6S2 — CID 21339613

IUPAC2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate
SMILESCCC(=O)OCC(COC(=O)CS)OC(=O)CS
InChIInChI=1S/C10H16O6S2/c1-2-8(11)14-3-7(16-10(13)6-18)4-15-9(12)5-17/h7,17-18H,2-6H2,1H3
InChIKeyQJFSQGBJPISWHL-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.25
Rot. Bonds8

About 2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate

2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate (PubChem CID 21339613) has the molecular formula C10H16O6S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate.

Molecular Properties

Compound Name2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate
PubChem CID21339613
Molecular FormulaC10H16O6S2
Molecular Weight296.37 g/mol
Exact Mass296.04
IUPAC Name2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate
SMILESCCC(=O)OCC(COC(=O)CS)OC(=O)CS
InChIInChI=1S/C10H16O6S2/c1-2-8(11)14-3-7(16-10(13)6-18)4-15-9(12)5-17/h7,17-18H,2-6H2,1H3
InChIKeyQJFSQGBJPISWHL-UHFFFAOYSA-N
XLogP0.25
TPSA78.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate?
The IUPAC name of 2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate (CID 21339613) is 2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate.
What is the SMILES notation for 2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate?
The canonical SMILES for 2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate is CCC(=O)OCC(COC(=O)CS)OC(=O)CS.
What is the InChIKey of 2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate?
The InChIKey is QJFSQGBJPISWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6S2/c1-2-8(11)14-3-7(16-10(13)6-18)4-15-9(12)5-17/h7,17-18H,2-6H2,1H3.
What are the key properties of 2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate?
2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate has a molecular weight of 296.37 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2-sulfanylacetyl)oxy]propyl propanoate is sourced from PubChem (CID 21339613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).