ethyl 3-hexadecylsulfanylpropanoate

C21H42O2S — CID 19764352

IUPACethyl 3-hexadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCSCCC(=O)OCC
InChIInChI=1S/C21H42O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21(22)23-4-2/h3-20H2,1-2H3
InChIKeyWGSLDWALDWIZQU-UHFFFAOYSA-N
MW358.63 g/mol
LogP7.15
Rot. Bonds19

About ethyl 3-hexadecylsulfanylpropanoate

ethyl 3-hexadecylsulfanylpropanoate (PubChem CID 19764352) has the molecular formula C21H42O2S and a molecular weight of 358.63 g/mol. Its IUPAC name is ethyl 3-hexadecylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-hexadecylsulfanylpropanoate
PubChem CID19764352
Molecular FormulaC21H42O2S
Molecular Weight358.63 g/mol
Exact Mass358.29
IUPAC Nameethyl 3-hexadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCSCCC(=O)OCC
InChIInChI=1S/C21H42O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21(22)23-4-2/h3-20H2,1-2H3
InChIKeyWGSLDWALDWIZQU-UHFFFAOYSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.63
LogP ≤ 57.15
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-hexadecylsulfanylpropanoate?
The IUPAC name of ethyl 3-hexadecylsulfanylpropanoate (CID 19764352) is ethyl 3-hexadecylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-hexadecylsulfanylpropanoate?
The canonical SMILES for ethyl 3-hexadecylsulfanylpropanoate is CCCCCCCCCCCCCCCCSCCC(=O)OCC.
What is the InChIKey of ethyl 3-hexadecylsulfanylpropanoate?
The InChIKey is WGSLDWALDWIZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21(22)23-4-2/h3-20H2,1-2H3.
What are the key properties of ethyl 3-hexadecylsulfanylpropanoate?
ethyl 3-hexadecylsulfanylpropanoate has a molecular weight of 358.63 g/mol, XLogP of 7.15, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hexadecylsulfanylpropanoate is sourced from PubChem (CID 19764352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).