2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid

C9H16O4S — CID 18434745

IUPAC2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid
SMILESCC(C)OC(=O)CSCC(C)C(=O)O
InChIInChI=1S/C9H16O4S/c1-6(2)13-8(10)5-14-4-7(3)9(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyRGLGIHXOFCTJCS-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.39
Rot. Bonds6

About 2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid

2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid (PubChem CID 18434745) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid
PubChem CID18434745
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid
SMILESCC(C)OC(=O)CSCC(C)C(=O)O
InChIInChI=1S/C9H16O4S/c1-6(2)13-8(10)5-14-4-7(3)9(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyRGLGIHXOFCTJCS-UHFFFAOYSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid (CID 18434745) is 2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid is CC(C)OC(=O)CSCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid?
The InChIKey is RGLGIHXOFCTJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-6(2)13-8(10)5-14-4-7(3)9(11)12/h6-7H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid?
2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid has a molecular weight of 220.29 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid is sourced from PubChem (CID 18434745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).