[5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate

C14H20O3S — CID 19828852

IUPAC[5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate
SMILESCCSC1(C2CC(=O)C=C(OC(=O)CC)C2)CC1
InChIInChI=1S/C14H20O3S/c1-3-13(16)17-12-8-10(7-11(15)9-12)14(5-6-14)18-4-2/h9-10H,3-8H2,1-2H3
InChIKeyYSTXYZWPBMEKOY-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.09
Rot. Bonds5

About [5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate

[5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate (PubChem CID 19828852) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is [5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate.

Molecular Properties

Compound Name[5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate
PubChem CID19828852
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name[5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate
SMILESCCSC1(C2CC(=O)C=C(OC(=O)CC)C2)CC1
InChIInChI=1S/C14H20O3S/c1-3-13(16)17-12-8-10(7-11(15)9-12)14(5-6-14)18-4-2/h9-10H,3-8H2,1-2H3
InChIKeyYSTXYZWPBMEKOY-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate?
The IUPAC name of [5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate (CID 19828852) is [5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate.
What is the SMILES notation for [5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate?
The canonical SMILES for [5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate is CCSC1(C2CC(=O)C=C(OC(=O)CC)C2)CC1.
What is the InChIKey of [5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate?
The InChIKey is YSTXYZWPBMEKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-3-13(16)17-12-8-10(7-11(15)9-12)14(5-6-14)18-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of [5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate?
[5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate has a molecular weight of 268.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-ethylsulfanylcyclopropyl)-3-oxocyclohexen-1-yl] propanoate is sourced from PubChem (CID 19828852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).