methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate

C13H24O4S — CID 66114250

IUPACmethyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)C1CC(C)CC(C)C1
InChIInChI=1S/C13H24O4S/c1-9-5-10(2)7-12(6-9)18(15,16)8-11(3)13(14)17-4/h9-12H,5-8H2,1-4H3
InChIKeyUPIRYIUXFLKWAC-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.04
Rot. Bonds4

About methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate

methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate (PubChem CID 66114250) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate
PubChem CID66114250
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Namemethyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)C1CC(C)CC(C)C1
InChIInChI=1S/C13H24O4S/c1-9-5-10(2)7-12(6-9)18(15,16)8-11(3)13(14)17-4/h9-12H,5-8H2,1-4H3
InChIKeyUPIRYIUXFLKWAC-UHFFFAOYSA-N
XLogP2.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate 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

methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate
CID 66116046
1-(3,5-dimethylcyclohexyl)sulfonylbutan-2-amine
CID 81195289
methyl (2S)-3-fluorosulfonyl-2-methylpropanoate
CID 124709340
methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate
CID 66114691
methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate
CID 66113362
methyl 3-(2-ethylbutylsulfonyl)-2-methylpropanoate
CID 82927472
methyl 2-methyl-3-(3-methylcyclohexyl)sulfonylbutanoate
CID 79392239
methyl 2-[(3,5-dimethylcyclohexyl)amino]-3-methylpentanoate
CID 64753370
methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
CID 43617848
3-(3,5-dimethylcyclohexyl)sulfonylpropan-1-amine
CID 81186418
2-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390721
methyl 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]propanoate
CID 71847849

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate?
The IUPAC name of methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate (CID 66114250) is methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate is COC(=O)C(C)CS(=O)(=O)C1CC(C)CC(C)C1.
What is the InChIKey of methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate?
The InChIKey is UPIRYIUXFLKWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-9-5-10(2)7-12(6-9)18(15,16)8-11(3)13(14)17-4/h9-12H,5-8H2,1-4H3.
What are the key properties of methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate?
methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate has a molecular weight of 276.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate is sourced from PubChem (CID 66114250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).