2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid

C9H16O4S — CID 123712094

IUPAC2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid
SMILESCSCC(OC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C9H16O4S/c1-9(2,3)8(12)13-6(5-14-4)7(10)11/h6H,5H2,1-4H3,(H,10,11)
InChIKeyUIEVSLNTALQLKT-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.39
Rot. Bonds4

About 2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid

2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid (PubChem CID 123712094) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid
PubChem CID123712094
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid
SMILESCSCC(OC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C9H16O4S/c1-9(2,3)8(12)13-6(5-14-4)7(10)11/h6H,5H2,1-4H3,(H,10,11)
InChIKeyUIEVSLNTALQLKT-UHFFFAOYSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid
CID 87816473
(2R)-2-[(2S)-2-methyl-3-oxo-3-sulfanylpropoxy]-3-methylsulfanylpropanoic acid
CID 87497387
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 18639920
(4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate
CID 91314950
2,2-dimethylpropanoyloxysulfanyl 2,2-dimethylpropanoate
CID 54093777
2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid
CID 140982833
2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid
CID 146161185
(2S)-2-hydroxy-3-methylsulfanylpropanoic acid
CID 59794223
2-aminooxy-4-methylsulfanylbutanoic acid
CID 548373

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid (CID 123712094) is 2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid is CSCC(OC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid?
The InChIKey is UIEVSLNTALQLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-9(2,3)8(12)13-6(5-14-4)7(10)11/h6H,5H2,1-4H3,(H,10,11).
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid?
2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid has a molecular weight of 220.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 123712094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).