2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid

C11H12Cl2O3S — CID 105355502

IUPAC2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O3S/c1-2-10(11(14)15)17(16)6-7-3-4-8(12)5-9(7)13/h3-5,10H,2,6H2,1H3,(H,14,15)
InChIKeyLPMCRWLOOMCMSQ-UHFFFAOYSA-N
MW295.19 g/mol
LogP3.11
Rot. Bonds5

About 2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid

2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid (PubChem CID 105355502) has the molecular formula C11H12Cl2O3S and a molecular weight of 295.19 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid
PubChem CID105355502
Molecular FormulaC11H12Cl2O3S
Molecular Weight295.19 g/mol
Exact Mass293.99
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O3S/c1-2-10(11(14)15)17(16)6-7-3-4-8(12)5-9(7)13/h3-5,10H,2,6H2,1H3,(H,14,15)
InChIKeyLPMCRWLOOMCMSQ-UHFFFAOYSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid
CID 66112809
2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid
CID 105355650
2-[(2,4-dichlorophenyl)methylsulfinyl]acetic acid
CID 60982109
2-(4-chlorophenyl)sulfinylbutanoic acid
CID 61304522
2-[4-[(2,4-dichlorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929177
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
1-(2,4-dichlorophenyl)butan-2-ol;methanol
CID 144705825
4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81008936
2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid
CID 43356411
3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62827019
5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122705
(2S)-3-(2,4-dichlorophenyl)-2-methoxypropanoic acid
CID 99924303

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid (CID 105355502) is 2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid is CCC(C(=O)O)S(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid?
The InChIKey is LPMCRWLOOMCMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O3S/c1-2-10(11(14)15)17(16)6-7-3-4-8(12)5-9(7)13/h3-5,10H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid?
2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid has a molecular weight of 295.19 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 105355502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).