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

C12H22O4S2 — CID 87066183

IUPACbis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
SMILESC=CC.C=CC.O=C(CS)OCCOC(=O)CS
InChIInChI=1S/C6H10O4S2.2C3H6/c7-5(3-11)9-1-2-10-6(8)4-12;2*1-3-2/h11-12H,1-4H2;2*3H,1H2,2H3
InChIKeyHBSIQKFOTOJXMF-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.32
Rot. Bonds5

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

bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate (PubChem CID 87066183) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate.

Molecular Properties

Compound Namebis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
PubChem CID87066183
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Namebis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
SMILESC=CC.C=CC.O=C(CS)OCCOC(=O)CS
InChIInChI=1S/C6H10O4S2.2C3H6/c7-5(3-11)9-1-2-10-6(8)4-12;2*1-3-2/h11-12H,1-4H2;2*3H,1H2,2H3
InChIKeyHBSIQKFOTOJXMF-UHFFFAOYSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.32
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 bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate?
The IUPAC name of bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate (CID 87066183) is bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate.
What is the SMILES notation for bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate?
The canonical SMILES for bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate is C=CC.C=CC.O=C(CS)OCCOC(=O)CS.
What is the InChIKey of bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate?
The InChIKey is HBSIQKFOTOJXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S2.2C3H6/c7-5(3-11)9-1-2-10-6(8)4-12;2*1-3-2/h11-12H,1-4H2;2*3H,1H2,2H3.
What are the key properties of bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate?
bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate has a molecular weight of 294.44 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate is sourced from PubChem (CID 87066183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).