6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione

C15H16O2S — CID 3008267

IUPAC6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1
InChIInChI=1S/C15H16O2S/c1-3-12-14(17)9-13(16)10(2)15(12)18-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyGWLZBLZIVSHLNZ-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.62
Rot. Bonds3

About 6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione

6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008267) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008267
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1
InChIInChI=1S/C15H16O2S/c1-3-12-14(17)9-13(16)10(2)15(12)18-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyGWLZBLZIVSHLNZ-UHFFFAOYSA-N
XLogP3.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008267) is 6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione is CCC1C(=O)CC(=O)C(C)=C1Sc1ccccc1.
What is the InChIKey of 6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is GWLZBLZIVSHLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S/c1-3-12-14(17)9-13(16)10(2)15(12)18-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3.
What are the key properties of 6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 260.36 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).