ethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate

C13H22O5S2 — CID 15885283

IUPACethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate
SMILESCCOC(=O)CCSCC(=O)CSCCC(=O)OCC
InChIInChI=1S/C13H22O5S2/c1-3-17-12(15)5-7-19-9-11(14)10-20-8-6-13(16)18-4-2/h3-10H2,1-2H3
InChIKeyOPBNWCIFOSWMSS-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.93
Rot. Bonds12

About ethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate

ethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate (PubChem CID 15885283) has the molecular formula C13H22O5S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate
PubChem CID15885283
Molecular FormulaC13H22O5S2
Molecular Weight322.45 g/mol
Exact Mass322.09
IUPAC Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate
SMILESCCOC(=O)CCSCC(=O)CSCCC(=O)OCC
InChIInChI=1S/C13H22O5S2/c1-3-17-12(15)5-7-19-9-11(14)10-20-8-6-13(16)18-4-2/h3-10H2,1-2H3
InChIKeyOPBNWCIFOSWMSS-UHFFFAOYSA-N
XLogP1.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate (CID 15885283) is ethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate is CCOC(=O)CCSCC(=O)CSCCC(=O)OCC.
What is the InChIKey of ethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate?
The InChIKey is OPBNWCIFOSWMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5S2/c1-3-17-12(15)5-7-19-9-11(14)10-20-8-6-13(16)18-4-2/h3-10H2,1-2H3.
What are the key properties of ethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate?
ethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate has a molecular weight of 322.45 g/mol, XLogP of 1.93, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-ethoxy-3-oxopropyl)sulfanyl-2-oxopropyl]sulfanylpropanoate is sourced from PubChem (CID 15885283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).