3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid

C13H16ClNO3S — CID 43237231

IUPAC3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1cc(C)c(NC(=O)CSCCC(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO3S/c1-8-5-9(2)13(10(14)6-8)15-11(16)7-19-4-3-12(17)18/h5-6H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNUNUADMLBGDVOK-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.10
Rot. Bonds6

About 3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid

3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237231) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237231
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1cc(C)c(NC(=O)CSCCC(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO3S/c1-8-5-9(2)13(10(14)6-8)15-11(16)7-19-4-3-12(17)18/h5-6H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNUNUADMLBGDVOK-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237551
(2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773488
3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466438
3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237306
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66137179
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
3-(2-chloro-4,6-dimethylanilino)propanoic acid
CID 82316593
N-(2-chloro-4,6-dimethylphenyl)-5-hydroxypentanamide
CID 79018968
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate
CID 60722168
N-(2-chloro-4,6-dimethylphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2704735

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43237231) is 3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid is Cc1cc(C)c(NC(=O)CSCCC(=O)O)c(Cl)c1.
What is the InChIKey of 3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is NUNUADMLBGDVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-8-5-9(2)13(10(14)6-8)15-11(16)7-19-4-3-12(17)18/h5-6H,3-4,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid?
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 301.80 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).