2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid

C13H18O3S — CID 105355615

IUPAC2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C13H18O3S/c1-4-12(13(14)15)17(16)8-11-7-9(2)5-6-10(11)3/h5-7,12H,4,8H2,1-3H3,(H,14,15)
InChIKeyJITGFOWRZLMXHS-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.42
Rot. Bonds5

About 2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid

2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid (PubChem CID 105355615) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid
PubChem CID105355615
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C13H18O3S/c1-4-12(13(14)15)17(16)8-11-7-9(2)5-6-10(11)3/h5-7,12H,4,8H2,1-3H3,(H,14,15)
InChIKeyJITGFOWRZLMXHS-UHFFFAOYSA-N
XLogP2.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid
CID 105355650
2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid
CID 105355502
2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid
CID 94208367
2-[(2,5-dimethylphenyl)methylsulfinyl]acetic acid
CID 61481698
3-(1-carboxypropylsulfinylmethyl)benzoic acid
CID 123109715
2-[(2,5-dimethylphenyl)methoxy]butanoic acid
CID 91576786
(2,5-dimethylphenyl)methanesulfinate
CID 57256835
(2R)-1-(2,5-dimethylphenyl)butan-2-ol
CID 94208295
2-(thiophen-2-ylmethylsulfinyl)butanoic acid
CID 105355661
2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid
CID 55086579
2-[(6-methyl-2-pyridinyl)methylsulfinyl]butanoic acid
CID 105355701

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid (CID 105355615) is 2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid is CCC(C(=O)O)S(=O)Cc1cc(C)ccc1C.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid?
The InChIKey is JITGFOWRZLMXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-4-12(13(14)15)17(16)8-11-7-9(2)5-6-10(11)3/h5-7,12H,4,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid?
2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 105355615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).