[1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate

C10H14O8S2 — CID 174436006

IUPAC[1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate
SMILESC=CC(OCCO)(OC(=O)CS)OC(=O)OC(=O)CS
InChIInChI=1S/C10H14O8S2/c1-2-10(15-4-3-11,17-8(13)6-20)18-9(14)16-7(12)5-19/h2,11,19-20H,1,3-6H2
InChIKeyDKQCUVMVHNVYIQ-UHFFFAOYSA-N
MW326.35 g/mol
LogP-0.08
Rot. Bonds8

About [1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate

[1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate (PubChem CID 174436006) has the molecular formula C10H14O8S2 and a molecular weight of 326.35 g/mol. Its IUPAC name is [1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate.

Molecular Properties

Compound Name[1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate
PubChem CID174436006
Molecular FormulaC10H14O8S2
Molecular Weight326.35 g/mol
Exact Mass326.01
IUPAC Name[1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate
SMILESC=CC(OCCO)(OC(=O)CS)OC(=O)OC(=O)CS
InChIInChI=1S/C10H14O8S2/c1-2-10(15-4-3-11,17-8(13)6-20)18-9(14)16-7(12)5-19/h2,11,19-20H,1,3-6H2
InChIKeyDKQCUVMVHNVYIQ-UHFFFAOYSA-N
XLogP-0.08
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate?
The IUPAC name of [1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate (CID 174436006) is [1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate.
What is the SMILES notation for [1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate?
The canonical SMILES for [1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate is C=CC(OCCO)(OC(=O)CS)OC(=O)OC(=O)CS.
What is the InChIKey of [1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate?
The InChIKey is DKQCUVMVHNVYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O8S2/c1-2-10(15-4-3-11,17-8(13)6-20)18-9(14)16-7(12)5-19/h2,11,19-20H,1,3-6H2.
What are the key properties of [1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate?
[1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate has a molecular weight of 326.35 g/mol, XLogP of -0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethoxy)-1-(2-sulfanylacetyl)oxyprop-2-enoxy]carbonyl 2-sulfanylacetate is sourced from PubChem (CID 174436006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).