methyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate

C11H15NO2S — CID 142572761

IUPACmethyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cc(N)c(C)cc1CSC
InChIInChI=1S/C11H15NO2S/c1-7-4-8(6-15-3)9(5-10(7)12)11(13)14-2/h4-5H,6,12H2,1-3H3
InChIKeyZZGVWZIUIWQHAN-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.23
Rot. Bonds3

About methyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate

methyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate (PubChem CID 142572761) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate
PubChem CID142572761
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cc(N)c(C)cc1CSC
InChIInChI=1S/C11H15NO2S/c1-7-4-8(6-15-3)9(5-10(7)12)11(13)14-2/h4-5H,6,12H2,1-3H3
InChIKeyZZGVWZIUIWQHAN-UHFFFAOYSA-N
XLogP2.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
CID 171018123
2-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496
methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204
4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate
CID 165064498
methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate
CID 156537670
methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate
CID 13383875
methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
CID 11850314
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate?
The IUPAC name of methyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate (CID 142572761) is methyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate is COC(=O)c1cc(N)c(C)cc1CSC.
What is the InChIKey of methyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate?
The InChIKey is ZZGVWZIUIWQHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7-4-8(6-15-3)9(5-10(7)12)11(13)14-2/h4-5H,6,12H2,1-3H3.
What are the key properties of methyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate?
methyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate has a molecular weight of 225.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-methyl-2-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 142572761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).