methyl 2-amino-5-methylsulfanylbenzoate

C9H11NO2S — CID 12719204

IUPACmethyl 2-amino-5-methylsulfanylbenzoate
SMILESCOC(=O)c1cc(SC)ccc1N
InChIInChI=1S/C9H11NO2S/c1-12-9(11)7-5-6(13-2)3-4-8(7)10/h3-5H,10H2,1-2H3
InChIKeyFVMMLVMSSWHEFY-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.78
Rot. Bonds2

About methyl 2-amino-5-methylsulfanylbenzoate

methyl 2-amino-5-methylsulfanylbenzoate (PubChem CID 12719204) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is methyl 2-amino-5-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-methylsulfanylbenzoate
PubChem CID12719204
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Namemethyl 2-amino-5-methylsulfanylbenzoate
SMILESCOC(=O)c1cc(SC)ccc1N
InChIInChI=1S/C9H11NO2S/c1-12-9(11)7-5-6(13-2)3-4-8(7)10/h3-5H,10H2,1-2H3
InChIKeyFVMMLVMSSWHEFY-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

methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894
methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate
CID 66128946
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 2-amino-5-methoxybenzoate
CID 13052275
CID 144556963
CID 144556963
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
methyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 61346510
methyl 2-amino-3-methoxy-5-methylsulfanylbenzoate
CID 107367702
methyl 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 61307726
methyl 2-amino-5-(2-methylsulfanylanilino)benzoate
CID 107645816
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-methylsulfanylbenzoate?
The IUPAC name of methyl 2-amino-5-methylsulfanylbenzoate (CID 12719204) is methyl 2-amino-5-methylsulfanylbenzoate.
What is the SMILES notation for methyl 2-amino-5-methylsulfanylbenzoate?
The canonical SMILES for methyl 2-amino-5-methylsulfanylbenzoate is COC(=O)c1cc(SC)ccc1N.
What is the InChIKey of methyl 2-amino-5-methylsulfanylbenzoate?
The InChIKey is FVMMLVMSSWHEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-12-9(11)7-5-6(13-2)3-4-8(7)10/h3-5H,10H2,1-2H3.
What are the key properties of methyl 2-amino-5-methylsulfanylbenzoate?
methyl 2-amino-5-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-5-methylsulfanylbenzoate is sourced from PubChem (CID 12719204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).