5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione

C18H20O5S — CID 3008237

IUPAC5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
SMILESCC(=O)c1cccc(SC2=C(C)C(=O)CC(=O)C2COCCO)c1
InChIInChI=1S/C18H20O5S/c1-11-16(21)9-17(22)15(10-23-7-6-19)18(11)24-14-5-3-4-13(8-14)12(2)20/h3-5,8,15,19H,6-7,9-10H2,1-2H3
InChIKeyMGFFANWPHMSMCM-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.42
Rot. Bonds7

About 5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione

5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione (PubChem CID 3008237) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is 5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
PubChem CID3008237
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
SMILESCC(=O)c1cccc(SC2=C(C)C(=O)CC(=O)C2COCCO)c1
InChIInChI=1S/C18H20O5S/c1-11-16(21)9-17(22)15(10-23-7-6-19)18(11)24-14-5-3-4-13(8-14)12(2)20/h3-5,8,15,19H,6-7,9-10H2,1-2H3
InChIKeyMGFFANWPHMSMCM-UHFFFAOYSA-N
XLogP2.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione (CID 3008237) is 5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione is CC(=O)c1cccc(SC2=C(C)C(=O)CC(=O)C2COCCO)c1.
What is the InChIKey of 5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The InChIKey is MGFFANWPHMSMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-11-16(21)9-17(22)15(10-23-7-6-19)18(11)24-14-5-3-4-13(8-14)12(2)20/h3-5,8,15,19H,6-7,9-10H2,1-2H3.
What are the key properties of 5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione has a molecular weight of 348.42 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).