4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione

C18H22O3S — CID 3008263

IUPAC4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione
SMILESCCC1=C(Sc2ccccc2)C(COC(C)C)C(=O)CC1=O
InChIInChI=1S/C18H22O3S/c1-4-14-16(19)10-17(20)15(11-21-12(2)3)18(14)22-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3
InChIKeyYJCGXFOZWJMNFA-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.03
Rot. Bonds6

About 4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione

4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione (PubChem CID 3008263) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione
PubChem CID3008263
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione
SMILESCCC1=C(Sc2ccccc2)C(COC(C)C)C(=O)CC1=O
InChIInChI=1S/C18H22O3S/c1-4-14-16(19)10-17(20)15(11-21-12(2)3)18(14)22-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3
InChIKeyYJCGXFOZWJMNFA-UHFFFAOYSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.03
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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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
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
5-(3-Tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methyl-cyclohex-4-ene-1,3-dione
CID 3008226
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 4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione (CID 3008263) is 4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione is CCC1=C(Sc2ccccc2)C(COC(C)C)C(=O)CC1=O.
What is the InChIKey of 4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione?
The InChIKey is YJCGXFOZWJMNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c1-4-14-16(19)10-17(20)15(11-21-12(2)3)18(14)22-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3.
What are the key properties of 4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione?
4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione has a molecular weight of 318.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-phenylsulfanyl-6-(propan-2-yloxymethyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).