[5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate

C15H24O3S — CID 14490507

IUPAC[5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate
SMILESCCCC(=O)OC1=CC(=O)CC(CC(C)SCC)C1
InChIInChI=1S/C15H24O3S/c1-4-6-15(17)18-14-9-12(8-13(16)10-14)7-11(3)19-5-2/h10-12H,4-9H2,1-3H3
InChIKeyNYEHXJRCWJOVPK-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.72
Rot. Bonds7

About [5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate

[5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate (PubChem CID 14490507) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is [5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate.

Molecular Properties

Compound Name[5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate
PubChem CID14490507
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name[5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate
SMILESCCCC(=O)OC1=CC(=O)CC(CC(C)SCC)C1
InChIInChI=1S/C15H24O3S/c1-4-6-15(17)18-14-9-12(8-13(16)10-14)7-11(3)19-5-2/h10-12H,4-9H2,1-3H3
InChIKeyNYEHXJRCWJOVPK-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate?
The IUPAC name of [5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate (CID 14490507) is [5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate.
What is the SMILES notation for [5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate?
The canonical SMILES for [5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate is CCCC(=O)OC1=CC(=O)CC(CC(C)SCC)C1.
What is the InChIKey of [5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate?
The InChIKey is NYEHXJRCWJOVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-4-6-15(17)18-14-9-12(8-13(16)10-14)7-11(3)19-5-2/h10-12H,4-9H2,1-3H3.
What are the key properties of [5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate?
[5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate has a molecular weight of 284.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate is sourced from PubChem (CID 14490507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).