2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid

C11H10Cl2O4S — CID 151968365

IUPAC2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid
SMILESCCC(Sc1c(Cl)cccc1Cl)(C(=O)O)C(=O)O
InChIInChI=1S/C11H10Cl2O4S/c1-2-11(9(14)15,10(16)17)18-8-6(12)4-3-5-7(8)13/h3-5H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyUADLEESFIGQIPL-UHFFFAOYSA-N
MW309.17 g/mol
LogP3.40
Rot. Bonds5

About 2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid

2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid (PubChem CID 151968365) has the molecular formula C11H10Cl2O4S and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid
PubChem CID151968365
Molecular FormulaC11H10Cl2O4S
Molecular Weight309.17 g/mol
Exact Mass307.97
IUPAC Name2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid
SMILESCCC(Sc1c(Cl)cccc1Cl)(C(=O)O)C(=O)O
InChIInChI=1S/C11H10Cl2O4S/c1-2-11(9(14)15,10(16)17)18-8-6(12)4-3-5-7(8)13/h3-5H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyUADLEESFIGQIPL-UHFFFAOYSA-N
XLogP3.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid
CID 114994454
2-(3-chloro-2-methylsulfanylphenyl)-2,2-difluoroacetic acid
CID 166132543
2-[2-(2,6-dichlorophenoxy)ethylamino]-2-ethylbutanoic acid
CID 79810253
2-[[(2,6-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429500
2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79015641
2-(3-chloro-2-ethylphenyl)-2,2-difluoroacetic acid
CID 53429986
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801477
2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974448
1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640439
2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid
CID 79813497
2-carbonochloridoyl-2-phenylbutanoic acid
CID 82254336

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid?
The IUPAC name of 2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid (CID 151968365) is 2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid.
What is the SMILES notation for 2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid?
The canonical SMILES for 2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid is CCC(Sc1c(Cl)cccc1Cl)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid?
The InChIKey is UADLEESFIGQIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O4S/c1-2-11(9(14)15,10(16)17)18-8-6(12)4-3-5-7(8)13/h3-5H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid?
2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid has a molecular weight of 309.17 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)sulfanyl-2-ethylpropanedioic acid is sourced from PubChem (CID 151968365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).