[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate

C11H20O4S2 — CID 59440727

IUPAC[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate
SMILESCCC(CC)(CCOC(=O)CS)OC(=O)CS
InChIInChI=1S/C11H20O4S2/c1-3-11(4-2,15-10(13)8-17)5-6-14-9(12)7-16/h16-17H,3-8H2,1-2H3
InChIKeyKPQGRWXHTNHFRE-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.88
Rot. Bonds8

About [3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate

[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate (PubChem CID 59440727) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is [3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate
PubChem CID59440727
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate
SMILESCCC(CC)(CCOC(=O)CS)OC(=O)CS
InChIInChI=1S/C11H20O4S2/c1-3-11(4-2,15-10(13)8-17)5-6-14-9(12)7-16/h16-17H,3-8H2,1-2H3
InChIKeyKPQGRWXHTNHFRE-UHFFFAOYSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate?
The IUPAC name of [3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate (CID 59440727) is [3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate.
What is the SMILES notation for [3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate?
The canonical SMILES for [3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate is CCC(CC)(CCOC(=O)CS)OC(=O)CS.
What is the InChIKey of [3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate?
The InChIKey is KPQGRWXHTNHFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-3-11(4-2,15-10(13)8-17)5-6-14-9(12)7-16/h16-17H,3-8H2,1-2H3.
What are the key properties of [3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate?
[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate has a molecular weight of 280.41 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate is sourced from PubChem (CID 59440727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).