2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid

C11H12O3S — CID 70464534

IUPAC2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid
SMILESCC(=Cc1ccc(S(C)=O)cc1)C(=O)O
InChIInChI=1S/C11H12O3S/c1-8(11(12)13)7-9-3-5-10(6-4-9)15(2)14/h3-7H,1-2H3,(H,12,13)
InChIKeyOAIBOZIZLRIDEQ-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.91
Rot. Bonds3

About 2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid

2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid (PubChem CID 70464534) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid
PubChem CID70464534
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid
SMILESCC(=Cc1ccc(S(C)=O)cc1)C(=O)O
InChIInChI=1S/C11H12O3S/c1-8(11(12)13)7-9-3-5-10(6-4-9)15(2)14/h3-7H,1-2H3,(H,12,13)
InChIKeyOAIBOZIZLRIDEQ-UHFFFAOYSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
magnesium;hydride;3-(4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 173177679
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
CID 170873087
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
3-[4-(hydroxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 67022405
4-(4-methylsulfinylphenyl)but-3-en-2-one
CID 71324166
(E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid
CID 23193063
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid
CID 69194959

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid?
The IUPAC name of 2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid (CID 70464534) is 2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid is CC(=Cc1ccc(S(C)=O)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid?
The InChIKey is OAIBOZIZLRIDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8(11(12)13)7-9-3-5-10(6-4-9)15(2)14/h3-7H,1-2H3,(H,12,13).
What are the key properties of 2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid?
2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid has a molecular weight of 224.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid is sourced from PubChem (CID 70464534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).