2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate

C7H12O4S2 — CID 19001739

IUPAC2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate
SMILESCC(COC(=O)CS)OC(=O)CS
InChIInChI=1S/C7H12O4S2/c1-5(11-7(9)4-13)2-10-6(8)3-12/h5,12-13H,2-4H2,1H3
InChIKeyFRNKNYDGXOIRBK-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.32
Rot. Bonds5

About 2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate

2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate (PubChem CID 19001739) has the molecular formula C7H12O4S2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate.

Molecular Properties

Compound Name2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate
PubChem CID19001739
Molecular FormulaC7H12O4S2
Molecular Weight224.30 g/mol
Exact Mass224.02
IUPAC Name2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate
SMILESCC(COC(=O)CS)OC(=O)CS
InChIInChI=1S/C7H12O4S2/c1-5(11-7(9)4-13)2-10-6(8)3-12/h5,12-13H,2-4H2,1H3
InChIKeyFRNKNYDGXOIRBK-UHFFFAOYSA-N
XLogP0.32
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.32
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 2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate?
The IUPAC name of 2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate (CID 19001739) is 2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate.
What is the SMILES notation for 2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate?
The canonical SMILES for 2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate is CC(COC(=O)CS)OC(=O)CS.
What is the InChIKey of 2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate?
The InChIKey is FRNKNYDGXOIRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S2/c1-5(11-7(9)4-13)2-10-6(8)3-12/h5,12-13H,2-4H2,1H3.
What are the key properties of 2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate?
2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate has a molecular weight of 224.30 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylacetyl)oxypropyl 2-sulfanylacetate is sourced from PubChem (CID 19001739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).