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

C12H14ClNO3S — CID 43237551

IUPAC2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCc1cc(C)c(NC(=O)CSCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO3S/c1-7-3-8(2)12(9(13)4-7)14-10(15)5-18-6-11(16)17/h3-4H,5-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIFQFTDKPOOPJSP-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.71
Rot. Bonds5

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

2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 43237551) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID43237551
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCc1cc(C)c(NC(=O)CSCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO3S/c1-7-3-8(2)12(9(13)4-7)14-10(15)5-18-6-11(16)17/h3-4H,5-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIFQFTDKPOOPJSP-UHFFFAOYSA-N
XLogP2.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237231
(2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773488
2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid
CID 120770556
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66137179
3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466438
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
2-[2-(2,6-dichloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570285
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate
CID 60722168
N-(2-chloro-4,6-dimethylphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2704735
N-(2-chloro-4,6-dimethylphenyl)-2-(1-ethylimidazol-2-yl)sulfanylacetamide
CID 42255415

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid (CID 43237551) is 2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid is Cc1cc(C)c(NC(=O)CSCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is IFQFTDKPOOPJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-7-3-8(2)12(9(13)4-7)14-10(15)5-18-6-11(16)17/h3-4H,5-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 287.77 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 43237551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).