6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione

C18H20O4S — CID 3008239

IUPAC6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione
SMILESC=CCC1=C(Sc2ccccc2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C18H20O4S/c1-2-6-14-16(20)11-17(21)15(12-22-10-9-19)18(14)23-13-7-4-3-5-8-13/h2-5,7-8,15,19H,1,6,9-12H2
InChIKeyVIDJALVVLOHQGN-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.78
Rot. Bonds8

About 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione

6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione (PubChem CID 3008239) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione
PubChem CID3008239
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione
SMILESC=CCC1=C(Sc2ccccc2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C18H20O4S/c1-2-6-14-16(20)11-17(21)15(12-22-10-9-19)18(14)23-13-7-4-3-5-8-13/h2-5,7-8,15,19H,1,6,9-12H2
InChIKeyVIDJALVVLOHQGN-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-iodo-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008211
6-(2-Hydroxyethoxymethyl)-4,5-bis(phenylsulfanyl)cyclohex-4-ene-1,3-dione
CID 3008212
6-(2-Hydroxyethoxymethyl)-4-(2-methylpropanoyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008213
4-Benzoyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008215
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)-4-(2-phenylethynyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008219
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

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione (CID 3008239) is 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione is C=CCC1=C(Sc2ccccc2)C(COCCO)C(=O)CC1=O.
What is the InChIKey of 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione?
The InChIKey is VIDJALVVLOHQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-2-6-14-16(20)11-17(21)15(12-22-10-9-19)18(14)23-13-7-4-3-5-8-13/h2-5,7-8,15,19H,1,6,9-12H2.
What are the key properties of 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione?
6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione has a molecular weight of 332.42 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-4-prop-2-enylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).