6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione

C20H26O3S — CID 16728733

IUPAC6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione
SMILESCCSc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1
InChIInChI=1S/C20H26O3S/c1-2-24-18-9-7-15(8-10-18)11-12-20(16-5-3-4-6-16)14-17(21)13-19(22)23-20/h7-10,16H,2-6,11-14H2,1H3
InChIKeyNOIXTQZGKBWXQA-UHFFFAOYSA-N
MW346.49 g/mol
LogP4.57
Rot. Bonds6

About 6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione (PubChem CID 16728733) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione
PubChem CID16728733
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione
SMILESCCSc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1
InChIInChI=1S/C20H26O3S/c1-2-24-18-9-7-15(8-10-18)11-12-20(16-5-3-4-6-16)14-17(21)13-19(22)23-20/h7-10,16H,2-6,11-14H2,1H3
InChIKeyNOIXTQZGKBWXQA-UHFFFAOYSA-N
XLogP4.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione (CID 16728733) is 6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione is CCSc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1.
What is the InChIKey of 6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione?
The InChIKey is NOIXTQZGKBWXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S/c1-2-24-18-9-7-15(8-10-18)11-12-20(16-5-3-4-6-16)14-17(21)13-19(22)23-20/h7-10,16H,2-6,11-14H2,1H3.
What are the key properties of 6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione has a molecular weight of 346.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 16728733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).