ethyl 3-dodecylsulfanylpropanoate

C17H34O2S — CID 14401139

IUPACethyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCC
InChIInChI=1S/C17H34O2S/c1-3-5-6-7-8-9-10-11-12-13-15-20-16-14-17(18)19-4-2/h3-16H2,1-2H3
InChIKeyRAILELPCCPIZFG-UHFFFAOYSA-N
MW302.52 g/mol
LogP5.59
Rot. Bonds15

About ethyl 3-dodecylsulfanylpropanoate

ethyl 3-dodecylsulfanylpropanoate (PubChem CID 14401139) has the molecular formula C17H34O2S and a molecular weight of 302.52 g/mol. Its IUPAC name is ethyl 3-dodecylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-dodecylsulfanylpropanoate
PubChem CID14401139
Molecular FormulaC17H34O2S
Molecular Weight302.52 g/mol
Exact Mass302.23
IUPAC Nameethyl 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)OCC
InChIInChI=1S/C17H34O2S/c1-3-5-6-7-8-9-10-11-12-13-15-20-16-14-17(18)19-4-2/h3-16H2,1-2H3
InChIKeyRAILELPCCPIZFG-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dodecylsulfanylpropanoate?
The IUPAC name of ethyl 3-dodecylsulfanylpropanoate (CID 14401139) is ethyl 3-dodecylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-dodecylsulfanylpropanoate?
The canonical SMILES for ethyl 3-dodecylsulfanylpropanoate is CCCCCCCCCCCCSCCC(=O)OCC.
What is the InChIKey of ethyl 3-dodecylsulfanylpropanoate?
The InChIKey is RAILELPCCPIZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2S/c1-3-5-6-7-8-9-10-11-12-13-15-20-16-14-17(18)19-4-2/h3-16H2,1-2H3.
What are the key properties of ethyl 3-dodecylsulfanylpropanoate?
ethyl 3-dodecylsulfanylpropanoate has a molecular weight of 302.52 g/mol, XLogP of 5.59, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-dodecylsulfanylpropanoate is sourced from PubChem (CID 14401139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).