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

C18H22O4S — CID 3008233

IUPAC5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Sc2cc(C)cc(C)c2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C18H22O4S/c1-11-6-12(2)8-14(7-11)23-18-13(3)16(20)9-17(21)15(18)10-22-5-4-19/h6-8,15,19H,4-5,9-10H2,1-3H3
InChIKeySPEPZUDZRPVQJQ-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.84
Rot. Bonds6

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

5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione (PubChem CID 3008233) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
PubChem CID3008233
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
SMILESCC1=C(Sc2cc(C)cc(C)c2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C18H22O4S/c1-11-6-12(2)8-14(7-11)23-18-13(3)16(20)9-17(21)15(18)10-22-5-4-19/h6-8,15,19H,4-5,9-10H2,1-3H3
InChIKeySPEPZUDZRPVQJQ-UHFFFAOYSA-N
XLogP2.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.84
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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Related Compounds

5-(3-Fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methyl-cyclohex-4-ene-1,3-dione
CID 3008281
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-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
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

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione (CID 3008233) is 5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione is CC1=C(Sc2cc(C)cc(C)c2)C(COCCO)C(=O)CC1=O.
What is the InChIKey of 5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
The InChIKey is SPEPZUDZRPVQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-11-6-12(2)8-14(7-11)23-18-13(3)16(20)9-17(21)15(18)10-22-5-4-19/h6-8,15,19H,4-5,9-10H2,1-3H3.
What are the key properties of 5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione?
5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione has a molecular weight of 334.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).