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

C10H18O4S — CID 106727891

IUPAC2-methyl-2-(2-propylsulfonylethyl)but-3-enoic acid
SMILESC=CC(C)(CCS(=O)(=O)CCC)C(=O)O
InChIInChI=1S/C10H18O4S/c1-4-7-15(13,14)8-6-10(3,5-2)9(11)12/h5H,2,4,6-8H2,1,3H3,(H,11,12)
InChIKeyJQCIYDKSKFZARU-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.48
Rot. Bonds7

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

2-methyl-2-(2-propylsulfonylethyl)but-3-enoic acid (PubChem CID 106727891) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-methyl-2-(2-propylsulfonylethyl)but-3-enoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-propylsulfonylethyl)but-3-enoic acid
PubChem CID106727891
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-methyl-2-(2-propylsulfonylethyl)but-3-enoic acid
SMILESC=CC(C)(CCS(=O)(=O)CCC)C(=O)O
InChIInChI=1S/C10H18O4S/c1-4-7-15(13,14)8-6-10(3,5-2)9(11)12/h5H,2,4,6-8H2,1,3H3,(H,11,12)
InChIKeyJQCIYDKSKFZARU-UHFFFAOYSA-N
XLogP1.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.48
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-propylsulfonylethyl)but-3-enoic acid?
The IUPAC name of 2-methyl-2-(2-propylsulfonylethyl)but-3-enoic acid (CID 106727891) is 2-methyl-2-(2-propylsulfonylethyl)but-3-enoic acid.
What is the SMILES notation for 2-methyl-2-(2-propylsulfonylethyl)but-3-enoic acid?
The canonical SMILES for 2-methyl-2-(2-propylsulfonylethyl)but-3-enoic acid is C=CC(C)(CCS(=O)(=O)CCC)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-propylsulfonylethyl)but-3-enoic acid?
The InChIKey is JQCIYDKSKFZARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-7-15(13,14)8-6-10(3,5-2)9(11)12/h5H,2,4,6-8H2,1,3H3,(H,11,12).
What are the key properties of 2-methyl-2-(2-propylsulfonylethyl)but-3-enoic acid?
2-methyl-2-(2-propylsulfonylethyl)but-3-enoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-propylsulfonylethyl)but-3-enoic acid is sourced from PubChem (CID 106727891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).