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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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).