2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid

C11H15NO4S — CID 115218012

IUPAC2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid
SMILESCOc1cc(SC)c(OC)cc1NCC(=O)O
InChIInChI=1S/C11H15NO4S/c1-15-8-5-10(17-3)9(16-2)4-7(8)12-6-11(13)14/h4-5,12H,6H2,1-3H3,(H,13,14)
InChIKeyFLEDFEYPVFFZBZ-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.92
Rot. Bonds6

About 2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid

2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid (PubChem CID 115218012) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid
PubChem CID115218012
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid
SMILESCOc1cc(SC)c(OC)cc1NCC(=O)O
InChIInChI=1S/C11H15NO4S/c1-15-8-5-10(17-3)9(16-2)4-7(8)12-6-11(13)14/h4-5,12H,6H2,1-3H3,(H,13,14)
InChIKeyFLEDFEYPVFFZBZ-UHFFFAOYSA-N
XLogP1.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2,5-dimethoxy-4-methylsulfanylphenyl)methanediamine
CID 115225488
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
2-[(3,8-dimethoxynaphthalen-2-yl)amino]acetic acid
CID 66808047
N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline
CID 115207328
2-(4-methoxy-2,5-dimethylanilino)acetic acid
CID 82492559
2-[4-chloro-5-(iodomethyl)-2-methoxyanilino]acetic acid
CID 155215325
2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117394352
3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117477676
N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
CID 86043168
2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid
CID 115250182
2-(5-methoxy-2-methylanilino)acetic acid
CID 130496332
N-(2,5-dimethoxy-4-methylsulfanylphenyl)-N-methylacetamide
CID 115191083

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid?
The IUPAC name of 2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid (CID 115218012) is 2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid.
What is the SMILES notation for 2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid?
The canonical SMILES for 2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid is COc1cc(SC)c(OC)cc1NCC(=O)O.
What is the InChIKey of 2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid?
The InChIKey is FLEDFEYPVFFZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-15-8-5-10(17-3)9(16-2)4-7(8)12-6-11(13)14/h4-5,12H,6H2,1-3H3,(H,13,14).
What are the key properties of 2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid?
2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid has a molecular weight of 257.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-4-methylsulfanylanilino)acetic acid is sourced from PubChem (CID 115218012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).