2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid

C8H14O4S — CID 102639435

IUPAC2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid
SMILESC=CC(C)(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H14O4S/c1-4-8(2,7(9)10)5-6-13(3,11)12/h4H,1,5-6H2,2-3H3,(H,9,10)
InChIKeyLIQMGJCDJZDVMD-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.70
Rot. Bonds5

About 2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid

2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid (PubChem CID 102639435) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid
PubChem CID102639435
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid
SMILESC=CC(C)(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H14O4S/c1-4-8(2,7(9)10)5-6-13(3,11)12/h4H,1,5-6H2,2-3H3,(H,9,10)
InChIKeyLIQMGJCDJZDVMD-UHFFFAOYSA-N
XLogP0.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid?
The IUPAC name of 2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid (CID 102639435) is 2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid.
What is the SMILES notation for 2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid?
The canonical SMILES for 2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid is C=CC(C)(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid?
The InChIKey is LIQMGJCDJZDVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-4-8(2,7(9)10)5-6-13(3,11)12/h4H,1,5-6H2,2-3H3,(H,9,10).
What are the key properties of 2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid?
2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid has a molecular weight of 206.26 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylsulfonylethyl)but-3-enoic acid is sourced from PubChem (CID 102639435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).