2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid

C16H17NO2S — CID 84747006

IUPAC2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(C(=O)O)N(C)c2ccccc2)cc1
InChIInChI=1S/C16H17NO2S/c1-17(13-6-4-3-5-7-13)15(16(18)19)12-8-10-14(20-2)11-9-12/h3-11,15H,1-2H3,(H,18,19)
InChIKeyCQMQQMLGVJMAAC-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.67
Rot. Bonds5

About 2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid

2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid (PubChem CID 84747006) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid
PubChem CID84747006
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(C(=O)O)N(C)c2ccccc2)cc1
InChIInChI=1S/C16H17NO2S/c1-17(13-6-4-3-5-7-13)15(16(18)19)12-8-10-14(20-2)11-9-12/h3-11,15H,1-2H3,(H,18,19)
InChIKeyCQMQQMLGVJMAAC-UHFFFAOYSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxy-N-methylanilino)-2-phenylacetic acid
CID 20993991
2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid
CID 63704292
3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid
CID 84747020
3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid
CID 116908085
2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
CID 22350081
2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid
CID 72917030
2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid
CID 65067889
2-(N-methylanilino)-2-(1H-pyrrol-2-yl)acetic acid
CID 84748784
2-(N-methylanilino)-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
CID 4130020
2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid
CID 84746667
2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone
CID 54342161
hydrogen peroxide;methylsulfanylbenzene
CID 87661079

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid (CID 84747006) is 2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid is CSc1ccc(C(C(=O)O)N(C)c2ccccc2)cc1.
What is the InChIKey of 2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid?
The InChIKey is CQMQQMLGVJMAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-17(13-6-4-3-5-7-13)15(16(18)19)12-8-10-14(20-2)11-9-12/h3-11,15H,1-2H3,(H,18,19).
What are the key properties of 2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid?
2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid has a molecular weight of 287.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 84747006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).