(2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate

C15H16O3S — CID 169489342

IUPAC(2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate
SMILESCCC1=C(OC(=O)c2ccc(SC)cc2)C(=O)CC1
InChIInChI=1S/C15H16O3S/c1-3-10-6-9-13(16)14(10)18-15(17)11-4-7-12(19-2)8-5-11/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyNGLAPEAVBCHMMX-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.59
Rot. Bonds4

About (2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate

(2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate (PubChem CID 169489342) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is (2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name(2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate
PubChem CID169489342
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name(2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate
SMILESCCC1=C(OC(=O)c2ccc(SC)cc2)C(=O)CC1
InChIInChI=1S/C15H16O3S/c1-3-10-6-9-13(16)14(10)18-15(17)11-4-7-12(19-2)8-5-11/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyNGLAPEAVBCHMMX-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate?
The IUPAC name of (2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate (CID 169489342) is (2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate.
What is the SMILES notation for (2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate?
The canonical SMILES for (2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate is CCC1=C(OC(=O)c2ccc(SC)cc2)C(=O)CC1.
What is the InChIKey of (2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate?
The InChIKey is NGLAPEAVBCHMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-3-10-6-9-13(16)14(10)18-15(17)11-4-7-12(19-2)8-5-11/h4-5,7-8H,3,6,9H2,1-2H3.
What are the key properties of (2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate?
(2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate has a molecular weight of 276.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxocyclopenten-1-yl) 4-methylsulfanylbenzoate is sourced from PubChem (CID 169489342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).