2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid

C11H12BrNO3S — CID 104570226

IUPAC2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCc1cccc(NC(=O)CSCC(=O)O)c1Br
InChIInChI=1S/C11H12BrNO3S/c1-7-3-2-4-8(11(7)12)13-9(14)5-17-6-10(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyVTGUIWAKOZOIMG-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.51
Rot. Bonds5

About 2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570226) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104570226
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCc1cccc(NC(=O)CSCC(=O)O)c1Br
InChIInChI=1S/C11H12BrNO3S/c1-7-3-2-4-8(11(7)12)13-9(14)5-17-6-10(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyVTGUIWAKOZOIMG-UHFFFAOYSA-N
XLogP2.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569112
3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471
2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569724
4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
CID 113427708
4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182530
N-(2-bromo-3-chlorophenyl)-2-methylsulfanylacetamide
CID 103479840
2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570178
2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid
CID 104569029
2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569324
N-(2-bromo-3-methylphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 107033225
2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2814775

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid (CID 104570226) is 2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid is Cc1cccc(NC(=O)CSCC(=O)O)c1Br.
What is the InChIKey of 2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is VTGUIWAKOZOIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c1-7-3-2-4-8(11(7)12)13-9(14)5-17-6-10(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 318.19 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).