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

C18H22O4S — CID 3008225

IUPAC5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
SMILESCCc1cccc(SC2=C(C)C(=O)CC(=O)C2COCCO)c1
InChIInChI=1S/C18H22O4S/c1-3-13-5-4-6-14(9-13)23-18-12(2)16(20)10-17(21)15(18)11-22-8-7-19/h4-6,9,15,19H,3,7-8,10-11H2,1-2H3
InChIKeyQCBWMXHLLUAJKV-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.78
Rot. Bonds7

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

5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione (PubChem CID 3008225) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
PubChem CID3008225
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
SMILESCCc1cccc(SC2=C(C)C(=O)CC(=O)C2COCCO)c1
InChIInChI=1S/C18H22O4S/c1-3-13-5-4-6-14(9-13)23-18-12(2)16(20)10-17(21)15(18)11-22-8-7-19/h4-6,9,15,19H,3,7-8,10-11H2,1-2H3
InChIKeyQCBWMXHLLUAJKV-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione (CID 3008225) is 5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione is CCc1cccc(SC2=C(C)C(=O)CC(=O)C2COCCO)c1.
What is the InChIKey of 5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The InChIKey is QCBWMXHLLUAJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-3-13-5-4-6-14(9-13)23-18-12(2)16(20)10-17(21)15(18)11-22-8-7-19/h4-6,9,15,19H,3,7-8,10-11H2,1-2H3.
What are the key properties of 5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione has a molecular weight of 334.44 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).