2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid

C11H11Cl2NO3S — CID 43237443

IUPAC2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11Cl2NO3S/c1-6(11(16)17)18-5-10(15)14-7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyYGWVVGNHRNFIRT-UHFFFAOYSA-N
MW308.19 g/mol
LogP3.14
Rot. Bonds5

About 2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid

2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237443) has the molecular formula C11H11Cl2NO3S and a molecular weight of 308.19 g/mol. Its IUPAC name is 2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237443
Molecular FormulaC11H11Cl2NO3S
Molecular Weight308.19 g/mol
Exact Mass306.98
IUPAC Name2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11Cl2NO3S/c1-6(11(16)17)18-5-10(15)14-7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyYGWVVGNHRNFIRT-UHFFFAOYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43241622
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24706009
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
N-(3-chloro-4-methoxyphenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062255
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353137
2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 110184146
N'-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)propanediamide
CID 108954400
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730363
propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
CID 131843684
(2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1125985
N-(3,4-dichlorophenyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 17430297

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43237443) is 2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is YGWVVGNHRNFIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3S/c1-6(11(16)17)18-5-10(15)14-7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid?
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 308.19 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).