ethyl 2-ethylsulfanylpropanoate

C7H14O2S — CID 554558

IUPACethyl 2-ethylsulfanylpropanoate
SMILESCCOC(=O)C(C)SCC
InChIInChI=1S/C7H14O2S/c1-4-9-7(8)6(3)10-5-2/h6H,4-5H2,1-3H3
InChIKeyKCOSZCVXUFGOSI-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.69
Rot. Bonds4

About ethyl 2-ethylsulfanylpropanoate

ethyl 2-ethylsulfanylpropanoate (PubChem CID 554558) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is ethyl 2-ethylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanylpropanoate
PubChem CID554558
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Nameethyl 2-ethylsulfanylpropanoate
SMILESCCOC(=O)C(C)SCC
InChIInChI=1S/C7H14O2S/c1-4-9-7(8)6(3)10-5-2/h6H,4-5H2,1-3H3
InChIKeyKCOSZCVXUFGOSI-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanylpropanoate?
The IUPAC name of ethyl 2-ethylsulfanylpropanoate (CID 554558) is ethyl 2-ethylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-ethylsulfanylpropanoate?
The canonical SMILES for ethyl 2-ethylsulfanylpropanoate is CCOC(=O)C(C)SCC.
What is the InChIKey of ethyl 2-ethylsulfanylpropanoate?
The InChIKey is KCOSZCVXUFGOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-9-7(8)6(3)10-5-2/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-ethylsulfanylpropanoate?
ethyl 2-ethylsulfanylpropanoate has a molecular weight of 162.25 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanylpropanoate is sourced from PubChem (CID 554558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).