methyl 5-amino-2-methylsulfanylbenzoate

C9H11NO2S — CID 18465011

IUPACmethyl 5-amino-2-methylsulfanylbenzoate
SMILESCOC(=O)c1cc(N)ccc1SC
InChIInChI=1S/C9H11NO2S/c1-12-9(11)7-5-6(10)3-4-8(7)13-2/h3-5H,10H2,1-2H3
InChIKeyDHHOOXLPZOZXKF-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.78
Rot. Bonds2

About methyl 5-amino-2-methylsulfanylbenzoate

methyl 5-amino-2-methylsulfanylbenzoate (PubChem CID 18465011) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is methyl 5-amino-2-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-methylsulfanylbenzoate
PubChem CID18465011
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Namemethyl 5-amino-2-methylsulfanylbenzoate
SMILESCOC(=O)c1cc(N)ccc1SC
InChIInChI=1S/C9H11NO2S/c1-12-9(11)7-5-6(10)3-4-8(7)13-2/h3-5H,10H2,1-2H3
InChIKeyDHHOOXLPZOZXKF-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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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-methylsulfanylbenzoate?
The IUPAC name of methyl 5-amino-2-methylsulfanylbenzoate (CID 18465011) is methyl 5-amino-2-methylsulfanylbenzoate.
What is the SMILES notation for methyl 5-amino-2-methylsulfanylbenzoate?
The canonical SMILES for methyl 5-amino-2-methylsulfanylbenzoate is COC(=O)c1cc(N)ccc1SC.
What is the InChIKey of methyl 5-amino-2-methylsulfanylbenzoate?
The InChIKey is DHHOOXLPZOZXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-12-9(11)7-5-6(10)3-4-8(7)13-2/h3-5H,10H2,1-2H3.
What are the key properties of methyl 5-amino-2-methylsulfanylbenzoate?
methyl 5-amino-2-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 5-amino-2-methylsulfanylbenzoate is sourced from PubChem (CID 18465011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).