methylsulfinylmethyl 2,2-dimethylpropanoate

C7H14O3S — CID 88600432

IUPACmethylsulfinylmethyl 2,2-dimethylpropanoate
SMILESCS(=O)COC(=O)C(C)(C)C
InChIInChI=1S/C7H14O3S/c1-7(2,3)6(8)10-5-11(4)9/h5H2,1-4H3
InChIKeyKMHPVLRPEMRNDE-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.91
Rot. Bonds2

About methylsulfinylmethyl 2,2-dimethylpropanoate

methylsulfinylmethyl 2,2-dimethylpropanoate (PubChem CID 88600432) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is methylsulfinylmethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethylsulfinylmethyl 2,2-dimethylpropanoate
PubChem CID88600432
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Namemethylsulfinylmethyl 2,2-dimethylpropanoate
SMILESCS(=O)COC(=O)C(C)(C)C
InChIInChI=1S/C7H14O3S/c1-7(2,3)6(8)10-5-11(4)9/h5H2,1-4H3
InChIKeyKMHPVLRPEMRNDE-UHFFFAOYSA-N
XLogP0.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2,2-dimethylpropanoyloxy)-2-(methylsulfinylmethoxy)propyl] 2,2-dimethylpropanoate
CID 14159701
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid
CID 58112903
(3,3-dimethyl-2-oxobutyl) 2,2-dimethylpropanoate
CID 10035882
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride
CID 173011787
carbamic acid;2,2-dimethylpropyl 2,2-dimethylpropanoate
CID 175568582
[2-(2,2-dimethylpropanoyloxymethyl)-3,3-dimethylbutyl] 2,2-dimethylpropanoate
CID 169049082
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990

Frequently Asked Questions

What is the IUPAC name of methylsulfinylmethyl 2,2-dimethylpropanoate?
The IUPAC name of methylsulfinylmethyl 2,2-dimethylpropanoate (CID 88600432) is methylsulfinylmethyl 2,2-dimethylpropanoate.
What is the SMILES notation for methylsulfinylmethyl 2,2-dimethylpropanoate?
The canonical SMILES for methylsulfinylmethyl 2,2-dimethylpropanoate is CS(=O)COC(=O)C(C)(C)C.
What is the InChIKey of methylsulfinylmethyl 2,2-dimethylpropanoate?
The InChIKey is KMHPVLRPEMRNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-7(2,3)6(8)10-5-11(4)9/h5H2,1-4H3.
What are the key properties of methylsulfinylmethyl 2,2-dimethylpropanoate?
methylsulfinylmethyl 2,2-dimethylpropanoate has a molecular weight of 178.25 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfinylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 88600432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).