2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate

C11H20O4S2 — CID 20768534

IUPAC2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate
SMILESCCSCCC(=O)OCCOC(=O)CCSC
InChIInChI=1S/C11H20O4S2/c1-3-17-9-5-11(13)15-7-6-14-10(12)4-8-16-2/h3-9H2,1-2H3
InChIKeyFTJMFNLZSMXFMY-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.97
Rot. Bonds10

About 2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate

2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate (PubChem CID 20768534) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate
PubChem CID20768534
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate
SMILESCCSCCC(=O)OCCOC(=O)CCSC
InChIInChI=1S/C11H20O4S2/c1-3-17-9-5-11(13)15-7-6-14-10(12)4-8-16-2/h3-9H2,1-2H3
InChIKeyFTJMFNLZSMXFMY-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate?
The IUPAC name of 2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate (CID 20768534) is 2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate.
What is the SMILES notation for 2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate?
The canonical SMILES for 2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate is CCSCCC(=O)OCCOC(=O)CCSC.
What is the InChIKey of 2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate?
The InChIKey is FTJMFNLZSMXFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-3-17-9-5-11(13)15-7-6-14-10(12)4-8-16-2/h3-9H2,1-2H3.
What are the key properties of 2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate?
2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate has a molecular weight of 280.41 g/mol, XLogP of 1.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropanoyloxy)ethyl 3-methylsulfanylpropanoate is sourced from PubChem (CID 20768534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).