2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid

C12H13Cl2NO3S — CID 105353139

IUPAC2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO3S/c1-2-9(12(17)18)19-6-10(16)15-11-7(13)4-3-5-8(11)14/h3-5,9H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyQFOXWLYVHQOXLW-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.53
Rot. Bonds6

About 2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid

2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 105353139) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID105353139
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Name2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO3S/c1-2-9(12(17)18)19-6-10(16)15-11-7(13)4-3-5-8(11)14/h3-5,9H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyQFOXWLYVHQOXLW-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanylbutanoic acid
CID 105352761
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353137
(2R)-2-amino-3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141294
N-(2,6-dichlorophenyl)-2-phenylsulfanylacetamide
CID 963352
2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 105352698
2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60919401
N,N'-bis(2,6-dichlorophenyl)butanediamide
CID 1010966
N-(2,6-dichlorophenyl)-3-methylbutanamide
CID 849070
N-(2,6-dichlorophenyl)decanamide
CID 3269237
(2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid
CID 2219605
(2R)-2-[[3-(2,6-dichloroanilino)-3-oxopropyl]amino]propanoic acid
CID 83194749
2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid
CID 105352772

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid (CID 105353139) is 2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid is CCC(SCC(=O)Nc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is QFOXWLYVHQOXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c1-2-9(12(17)18)19-6-10(16)15-11-7(13)4-3-5-8(11)14/h3-5,9H,2,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid?
2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 322.21 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105353139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).