2-methylsulfonylethyl 2,2-dimethylbutanoate

C9H18O4S — CID 118346136

IUPAC2-methylsulfonylethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCS(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-5-9(2,3)8(10)13-6-7-14(4,11)12/h5-7H2,1-4H3
InChIKeyZFTFZZGOIMOHDW-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.01
Rot. Bonds5

About 2-methylsulfonylethyl 2,2-dimethylbutanoate

2-methylsulfonylethyl 2,2-dimethylbutanoate (PubChem CID 118346136) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-methylsulfonylethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-methylsulfonylethyl 2,2-dimethylbutanoate
PubChem CID118346136
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-methylsulfonylethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCS(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-5-9(2,3)8(10)13-6-7-14(4,11)12/h5-7H2,1-4H3
InChIKeyZFTFZZGOIMOHDW-UHFFFAOYSA-N
XLogP1.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methylsulfonylethyl 2,2-dimethylbutanoate 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

2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-sulfamoylethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide
CID 91272094
2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate
CID 91442841
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
CID 91582166
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
CID 58836329
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-methylsulfonylethyl 2,2-dimethylbutanoate (CID 118346136) is 2-methylsulfonylethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-methylsulfonylethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-methylsulfonylethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCS(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylethyl 2,2-dimethylbutanoate?
The InChIKey is ZFTFZZGOIMOHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-5-9(2,3)8(10)13-6-7-14(4,11)12/h5-7H2,1-4H3.
What are the key properties of 2-methylsulfonylethyl 2,2-dimethylbutanoate?
2-methylsulfonylethyl 2,2-dimethylbutanoate has a molecular weight of 222.31 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 118346136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).