methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate

C17H19NO2S — CID 60991491

IUPACmethyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate
SMILESCOC(=O)C(Nc1ccc(C)cc1)c1ccc(SC)cc1
InChIInChI=1S/C17H19NO2S/c1-12-4-8-14(9-5-12)18-16(17(19)20-2)13-6-10-15(21-3)11-7-13/h4-11,16,18H,1-3H3
InChIKeyGLPIGTBZXKWWIU-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.04
Rot. Bonds5

About methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate

methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate (PubChem CID 60991491) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate
PubChem CID60991491
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namemethyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate
SMILESCOC(=O)C(Nc1ccc(C)cc1)c1ccc(SC)cc1
InChIInChI=1S/C17H19NO2S/c1-12-4-8-14(9-5-12)18-16(17(19)20-2)13-6-10-15(21-3)11-7-13/h4-11,16,18H,1-3H3
InChIKeyGLPIGTBZXKWWIU-UHFFFAOYSA-N
XLogP4.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-fluoroanilino)-2-(4-methylphenyl)acetate
CID 60991414
methyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 60991897
methyl 2-(3-fluorophenyl)-2-(4-methylanilino)acetate
CID 60991774
2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid
CID 60991973
N-[1-(4-methylphenyl)ethyl]-4-methylsulfanylaniline
CID 43192256
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
methyl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
CID 24814480
methyl 2-(2,6-difluorophenyl)-2-(4-methylanilino)acetate
CID 60991906
methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate
CID 60997375
(2R)-2-(4-fluorophenyl)-2-(4-methylanilino)acetamide
CID 93381369
dimethyl 2-(4-methylanilino)propanedioate
CID 13331494
methyl 2-(4-ethylphenyl)-2-(4-fluoroanilino)acetate
CID 60991285

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate?
The IUPAC name of methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate (CID 60991491) is methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate?
The canonical SMILES for methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate is COC(=O)C(Nc1ccc(C)cc1)c1ccc(SC)cc1.
What is the InChIKey of methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate?
The InChIKey is GLPIGTBZXKWWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-4-8-14(9-5-12)18-16(17(19)20-2)13-6-10-15(21-3)11-7-13/h4-11,16,18H,1-3H3.
What are the key properties of methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate?
methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate has a molecular weight of 301.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate is sourced from PubChem (CID 60991491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).