6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione

C21H26O3S — CID 3008264

IUPAC6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCC1=C(Sc2ccccc2)C(COC2CCCCC2)C(=O)CC1=O
InChIInChI=1S/C21H26O3S/c1-2-17-19(22)13-20(23)18(14-24-15-9-5-3-6-10-15)21(17)25-16-11-7-4-8-12-16/h4,7-8,11-12,15,18H,2-3,5-6,9-10,13-14H2,1H3
InChIKeyQXXJYURFDVKOEE-UHFFFAOYSA-N
MW358.50 g/mol
LogP4.95
Rot. Bonds6

About 6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione

6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008264) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is 6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008264
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCC1=C(Sc2ccccc2)C(COC2CCCCC2)C(=O)CC1=O
InChIInChI=1S/C21H26O3S/c1-2-17-19(22)13-20(23)18(14-24-15-9-5-3-6-10-15)21(17)25-16-11-7-4-8-12-16/h4,7-8,11-12,15,18H,2-3,5-6,9-10,13-14H2,1H3
InChIKeyQXXJYURFDVKOEE-UHFFFAOYSA-N
XLogP4.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione with MolForge

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Related Compounds

5-(3-Fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methyl-cyclohex-4-ene-1,3-dione
CID 3008281
6-(2-Hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008213
4-Benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008216
4-(2,2-Diphenylvinyl)-6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008217
6-(2-Hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-1-ynyl-cyclohex-4-ene-1,3-dione
CID 3008218
6-(2-Hydroxyethoxymethyl)-5-phenylsulfanyl-4-styryl-cyclohex-4-ene-1,3-dione
CID 3008220
6-(2-Hydroxyethoxymethyl)-5-phenylsulfanyl-4-vinyl-cyclohex-4-ene-1,3-dione
CID 3008221
6-(2-Hydroxyethoxymethyl)-4-methyl-5-(o-tolylsulfanyl)cyclohex-4-ene-1,3-dione
CID 3008222
6-(2-Hydroxyethoxymethyl)-4-methyl-5-(m-tolylsulfanyl)cyclohex-4-ene-1,3-dione
CID 3008224
5-(3-Ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methyl-cyclohex-4-ene-1,3-dione
CID 3008225
6-(2-Hydroxyethoxymethyl)-5-(3-iodophenyl)sulfanyl-4-methyl-cyclohex-4-ene-1,3-dione
CID 3008229
4-Allyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008239

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008264) is 6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione is CCC1=C(Sc2ccccc2)C(COC2CCCCC2)C(=O)CC1=O.
What is the InChIKey of 6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is QXXJYURFDVKOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S/c1-2-17-19(22)13-20(23)18(14-24-15-9-5-3-6-10-15)21(17)25-16-11-7-4-8-12-16/h4,7-8,11-12,15,18H,2-3,5-6,9-10,13-14H2,1H3.
What are the key properties of 6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 358.50 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexyloxymethyl)-4-ethyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).