3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid

C11H12Cl2O2S — CID 22681630

IUPAC3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2O2S/c1-11(2,10(14)15)6-16-9-4-3-7(12)5-8(9)13/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyJKNSIKPMVOIHBO-UHFFFAOYSA-N
MW279.19 g/mol
LogP4.20
Rot. Bonds4

About 3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid

3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid (PubChem CID 22681630) has the molecular formula C11H12Cl2O2S and a molecular weight of 279.19 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
PubChem CID22681630
Molecular FormulaC11H12Cl2O2S
Molecular Weight279.19 g/mol
Exact Mass277.99
IUPAC Name3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2O2S/c1-11(2,10(14)15)6-16-9-4-3-7(12)5-8(9)13/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyJKNSIKPMVOIHBO-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629062
2-(2,4-dichlorophenyl)sulfanylacetic acid
CID 24389
3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 20988590
methyl 3-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
CID 79629629
methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
CID 79630126
3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629846
4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 20991767
3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid
CID 176888132
5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992418
3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79629031
3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630325
1-(4-amino-2-chlorophenyl)sulfanyl-2-methylpropan-2-ol
CID 60884003

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid (CID 22681630) is 3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid is CC(C)(CSc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid?
The InChIKey is JKNSIKPMVOIHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2S/c1-11(2,10(14)15)6-16-9-4-3-7(12)5-8(9)13/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid?
3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid has a molecular weight of 279.19 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 22681630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).