2-(benzenesulfinyl)-3-methylbutanoic acid

C11H14O3S — CID 61304717

IUPAC2-(benzenesulfinyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-8(2)10(11(12)13)15(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
InChIKeyUBIAVOLNLMHKRD-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.90
Rot. Bonds4

About 2-(benzenesulfinyl)-3-methylbutanoic acid

2-(benzenesulfinyl)-3-methylbutanoic acid (PubChem CID 61304717) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(benzenesulfinyl)-3-methylbutanoic acid
PubChem CID61304717
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-(benzenesulfinyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-8(2)10(11(12)13)15(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
InChIKeyUBIAVOLNLMHKRD-UHFFFAOYSA-N
XLogP1.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(benzenesulfinyl)propanoic acid
CID 100915860
2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid
CID 61303324
2-(2-chlorophenyl)sulfinyl-3-methylbutanoic acid
CID 61303125
2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid
CID 61302958
[(R)-[(1R)-1-bromoethyl]sulfinyl]benzene
CID 16720775
3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid
CID 61302764
2-benzylsulfinyl-3-methylbutanoic acid
CID 61303941
3-amino-2-(benzenesulfinyl)propanoic acid
CID 64693814
2-(benzenesulfinyl)-1-(2,4-dichlorophenyl)propan-1-one
CID 64637609
[(2R)-2,3,3-trimethyl-1-phenylselanylbutyl]sulfinylbenzene
CID 15807298
4-[carboxy(phenyl)methyl]sulfinylbenzoic acid
CID 3643906
3-(benzenesulfinyl)-N-methylbutan-2-amine
CID 64657472

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-3-methylbutanoic acid?
The IUPAC name of 2-(benzenesulfinyl)-3-methylbutanoic acid (CID 61304717) is 2-(benzenesulfinyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(benzenesulfinyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(benzenesulfinyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinyl)-3-methylbutanoic acid?
The InChIKey is UBIAVOLNLMHKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8(2)10(11(12)13)15(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13).
What are the key properties of 2-(benzenesulfinyl)-3-methylbutanoic acid?
2-(benzenesulfinyl)-3-methylbutanoic acid has a molecular weight of 226.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-3-methylbutanoic acid is sourced from PubChem (CID 61304717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).