prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate

C9H16O4S2 — CID 87421839

IUPACprop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
SMILESC=CC.O=C(CS)OCCOC(=O)CS
InChIInChI=1S/C6H10O4S2.C3H6/c7-5(3-11)9-1-2-10-6(8)4-12;1-3-2/h11-12H,1-4H2;3H,1H2,2H3
InChIKeyZURPSIOGFNZKEL-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.12
Rot. Bonds5

About prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate

prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate (PubChem CID 87421839) has the molecular formula C9H16O4S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate.

Molecular Properties

Compound Nameprop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
PubChem CID87421839
Molecular FormulaC9H16O4S2
Molecular Weight252.36 g/mol
Exact Mass252.05
IUPAC Nameprop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
SMILESC=CC.O=C(CS)OCCOC(=O)CS
InChIInChI=1S/C6H10O4S2.C3H6/c7-5(3-11)9-1-2-10-6(8)4-12;1-3-2/h11-12H,1-4H2;3H,1H2,2H3
InChIKeyZURPSIOGFNZKEL-UHFFFAOYSA-N
XLogP1.12
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate?
The IUPAC name of prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate (CID 87421839) is prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate.
What is the SMILES notation for prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate?
The canonical SMILES for prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate is C=CC.O=C(CS)OCCOC(=O)CS.
What is the InChIKey of prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate?
The InChIKey is ZURPSIOGFNZKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S2.C3H6/c7-5(3-11)9-1-2-10-6(8)4-12;1-3-2/h11-12H,1-4H2;3H,1H2,2H3.
What are the key properties of prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate?
prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate has a molecular weight of 252.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate is sourced from PubChem (CID 87421839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).