methyl 2-amino-3-methylsulfanylbenzoate

C9H11NO2S — CID 75481794

IUPACmethyl 2-amino-3-methylsulfanylbenzoate
SMILESCOC(=O)c1cccc(SC)c1N
InChIInChI=1S/C9H11NO2S/c1-12-9(11)6-4-3-5-7(13-2)8(6)10/h3-5H,10H2,1-2H3
InChIKeyXNUQKPCDNNWYKM-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.78
Rot. Bonds2

About methyl 2-amino-3-methylsulfanylbenzoate

methyl 2-amino-3-methylsulfanylbenzoate (PubChem CID 75481794) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is methyl 2-amino-3-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-methylsulfanylbenzoate
PubChem CID75481794
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Namemethyl 2-amino-3-methylsulfanylbenzoate
SMILESCOC(=O)c1cccc(SC)c1N
InChIInChI=1S/C9H11NO2S/c1-12-9(11)6-4-3-5-7(13-2)8(6)10/h3-5H,10H2,1-2H3
InChIKeyXNUQKPCDNNWYKM-UHFFFAOYSA-N
XLogP1.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.78
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

2-amino-3-methylsulfanylbenzamide
CID 115547557
methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 115547521
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate
CID 107752994
methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate
CID 107781312
methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate
CID 113333406
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596
methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115547462
2-methoxycarbonyl-3-methylsulfanylbenzoic acid
CID 91880800

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-methylsulfanylbenzoate?
The IUPAC name of methyl 2-amino-3-methylsulfanylbenzoate (CID 75481794) is methyl 2-amino-3-methylsulfanylbenzoate.
What is the SMILES notation for methyl 2-amino-3-methylsulfanylbenzoate?
The canonical SMILES for methyl 2-amino-3-methylsulfanylbenzoate is COC(=O)c1cccc(SC)c1N.
What is the InChIKey of methyl 2-amino-3-methylsulfanylbenzoate?
The InChIKey is XNUQKPCDNNWYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-12-9(11)6-4-3-5-7(13-2)8(6)10/h3-5H,10H2,1-2H3.
What are the key properties of methyl 2-amino-3-methylsulfanylbenzoate?
methyl 2-amino-3-methylsulfanylbenzoate has a molecular weight of 197.26 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-methylsulfanylbenzoate is sourced from PubChem (CID 75481794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).