2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione

C19H24O4S — CID 25213165

IUPAC2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione
SMILESCSc1ccccc1C1(C2C(=O)OC(C)(C)OC2=O)CCCCC1
InChIInChI=1S/C19H24O4S/c1-18(2)22-16(20)15(17(21)23-18)19(11-7-4-8-12-19)13-9-5-6-10-14(13)24-3/h5-6,9-10,15H,4,7-8,11-12H2,1-3H3
InChIKeyZHANTAGADXZHEH-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.06
Rot. Bonds3

About 2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione (PubChem CID 25213165) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is 2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione
PubChem CID25213165
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione
SMILESCSc1ccccc1C1(C2C(=O)OC(C)(C)OC2=O)CCCCC1
InChIInChI=1S/C19H24O4S/c1-18(2)22-16(20)15(17(21)23-18)19(11-7-4-8-12-19)13-9-5-6-10-14(13)24-3/h5-6,9-10,15H,4,7-8,11-12H2,1-3H3
InChIKeyZHANTAGADXZHEH-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-tert-butyl-5-methylphenyl)sulfanyl]-4-hydroxy-6-(2-phenylethyl)-6-(propan-2-yl)-5,6-dihydro-2H-pyran-2-one
CID 91895588
5,5-Dibenzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 380818
5-[1-(2-Fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 25213164
(5s)-2',2',7-Trimethyl-5-phenyl-2,3,3a,4,5,6-hexahydrospiro[1-benzothiophene-4,5'-[1,3]di-oxane]-4',6'-dione 1,1-dioxide
CID 129753751
diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate
CID 135073653
2,2-Dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione
CID 11266629
5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102573440
5-[1-(3,5-Dimethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11163325
2,2-Dimethyl-5-[1-(3-methylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione
CID 11461239
2,2-Dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione
CID 25212924
5-[1-(2-Ethylphenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 25213163
2,2-dimethyl-5-[(2R)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione
CID 101399772

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione (CID 25213165) is 2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione is CSc1ccccc1C1(C2C(=O)OC(C)(C)OC2=O)CCCCC1.
What is the InChIKey of 2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione?
The InChIKey is ZHANTAGADXZHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4S/c1-18(2)22-16(20)15(17(21)23-18)19(11-7-4-8-12-19)13-9-5-6-10-14(13)24-3/h5-6,9-10,15H,4,7-8,11-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione has a molecular weight of 348.46 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[1-(2-methylsulfanylphenyl)cyclohexyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 25213165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).