3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid

C10H18O4S — CID 79628875

IUPAC3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCOC(=O)CC(C)SCC(C)(C)C(=O)O
InChIInChI=1S/C10H18O4S/c1-7(5-8(11)14-4)15-6-10(2,3)9(12)13/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyZFSFBYCAOYECQB-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.78
Rot. Bonds6

About 3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid

3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid (PubChem CID 79628875) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid
PubChem CID79628875
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCOC(=O)CC(C)SCC(C)(C)C(=O)O
InChIInChI=1S/C10H18O4S/c1-7(5-8(11)14-4)15-6-10(2,3)9(12)13/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyZFSFBYCAOYECQB-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid (CID 79628875) is 3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid is COC(=O)CC(C)SCC(C)(C)C(=O)O.
What is the InChIKey of 3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid?
The InChIKey is ZFSFBYCAOYECQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-7(5-8(11)14-4)15-6-10(2,3)9(12)13/h7H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid?
3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79628875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).