4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione

C18H20O3S — CID 3008290

IUPAC4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCOCC1C(=O)CC(=O)C(C2CC2)=C1Sc1ccccc1
InChIInChI=1S/C18H20O3S/c1-2-21-11-14-15(19)10-16(20)17(12-8-9-12)18(14)22-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3
InChIKeyOCYDFCJKVAKINE-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.64
Rot. Bonds6

About 4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione

4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (PubChem CID 3008290) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
PubChem CID3008290
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
SMILESCCOCC1C(=O)CC(=O)C(C2CC2)=C1Sc1ccccc1
InChIInChI=1S/C18H20O3S/c1-2-21-11-14-15(19)10-16(20)17(12-8-9-12)18(14)22-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3
InChIKeyOCYDFCJKVAKINE-UHFFFAOYSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.64
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-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
2-Ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008242
6-(2-Hydroxyethoxymethyl)-5-phenylsulfanyl-4-propyl-cyclohex-4-ene-1,3-dione
CID 3008246

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione (CID 3008290) is 4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is CCOCC1C(=O)CC(=O)C(C2CC2)=C1Sc1ccccc1.
What is the InChIKey of 4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
The InChIKey is OCYDFCJKVAKINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-2-21-11-14-15(19)10-16(20)17(12-8-9-12)18(14)22-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3.
What are the key properties of 4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione?
4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione has a molecular weight of 316.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-(ethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).