methyl 6-amino-2-methyl-3-sulfanylbenzoate

C9H11NO2S — CID 174304946

IUPACmethyl 6-amino-2-methyl-3-sulfanylbenzoate
SMILESCOC(=O)c1c(N)ccc(S)c1C
InChIInChI=1S/C9H11NO2S/c1-5-7(13)4-3-6(10)8(5)9(11)12-2/h3-4,13H,10H2,1-2H3
InChIKeyQLNDLTBQWFUWGM-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.65
Rot. Bonds1

About methyl 6-amino-2-methyl-3-sulfanylbenzoate

methyl 6-amino-2-methyl-3-sulfanylbenzoate (PubChem CID 174304946) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is methyl 6-amino-2-methyl-3-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 6-amino-2-methyl-3-sulfanylbenzoate
PubChem CID174304946
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Namemethyl 6-amino-2-methyl-3-sulfanylbenzoate
SMILESCOC(=O)c1c(N)ccc(S)c1C
InChIInChI=1S/C9H11NO2S/c1-5-7(13)4-3-6(10)8(5)9(11)12-2/h3-4,13H,10H2,1-2H3
InChIKeyQLNDLTBQWFUWGM-UHFFFAOYSA-N
XLogP1.65
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-fluoro-6-methylbenzoate
CID 84768925
methyl 2-fluoro-3-methyl-4-sulfanylbenzoate
CID 174287296
methyl 6-amino-2-fluoro-3-hydroxybenzoate
CID 84769545
methyl 3-amino-2-bromo-6-methylbenzoate
CID 131481645
methyl 6-amino-2,3-dichlorobenzoate;hydrochloride
CID 70564288
methyl 2,6-diamino-4-methylbenzoate
CID 57005581
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate
CID 62879964
methyl 6-amino-1H-indazole-7-carboxylate
CID 12637848
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
methyl 2-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 11521576

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-methyl-3-sulfanylbenzoate?
The IUPAC name of methyl 6-amino-2-methyl-3-sulfanylbenzoate (CID 174304946) is methyl 6-amino-2-methyl-3-sulfanylbenzoate.
What is the SMILES notation for methyl 6-amino-2-methyl-3-sulfanylbenzoate?
The canonical SMILES for methyl 6-amino-2-methyl-3-sulfanylbenzoate is COC(=O)c1c(N)ccc(S)c1C.
What is the InChIKey of methyl 6-amino-2-methyl-3-sulfanylbenzoate?
The InChIKey is QLNDLTBQWFUWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-5-7(13)4-3-6(10)8(5)9(11)12-2/h3-4,13H,10H2,1-2H3.
What are the key properties of methyl 6-amino-2-methyl-3-sulfanylbenzoate?
methyl 6-amino-2-methyl-3-sulfanylbenzoate has a molecular weight of 197.26 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-methyl-3-sulfanylbenzoate is sourced from PubChem (CID 174304946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).