methyl 3-(2-methylsulfanylphenyl)iminobutanoate

C12H15NO2S — CID 123737227

IUPACmethyl 3-(2-methylsulfanylphenyl)iminobutanoate
SMILESCOC(=O)C/C(C)=N/c1ccccc1SC
InChIInChI=1S/C12H15NO2S/c1-9(8-12(14)15-2)13-10-6-4-5-7-11(10)16-3/h4-7H,8H2,1-3H3/b13-9+
InChIKeyNCUONPWPTYYCSR-UKTHLTGXSA-N
MW237.32 g/mol
LogP3.06
Rot. Bonds4

About methyl 3-(2-methylsulfanylphenyl)iminobutanoate

methyl 3-(2-methylsulfanylphenyl)iminobutanoate (PubChem CID 123737227) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is methyl 3-(2-methylsulfanylphenyl)iminobutanoate.

Molecular Properties

Compound Namemethyl 3-(2-methylsulfanylphenyl)iminobutanoate
PubChem CID123737227
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Namemethyl 3-(2-methylsulfanylphenyl)iminobutanoate
SMILESCOC(=O)C/C(C)=N/c1ccccc1SC
InChIInChI=1S/C12H15NO2S/c1-9(8-12(14)15-2)13-10-6-4-5-7-11(10)16-3/h4-7H,8H2,1-3H3/b13-9+
InChIKeyNCUONPWPTYYCSR-UKTHLTGXSA-N
XLogP3.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-(2-methylsulfanylphenyl)iminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylsulfanylphenyl)iminobutanoate?
The IUPAC name of methyl 3-(2-methylsulfanylphenyl)iminobutanoate (CID 123737227) is methyl 3-(2-methylsulfanylphenyl)iminobutanoate.
What is the SMILES notation for methyl 3-(2-methylsulfanylphenyl)iminobutanoate?
The canonical SMILES for methyl 3-(2-methylsulfanylphenyl)iminobutanoate is COC(=O)C/C(C)=N/c1ccccc1SC.
What is the InChIKey of methyl 3-(2-methylsulfanylphenyl)iminobutanoate?
The InChIKey is NCUONPWPTYYCSR-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9(8-12(14)15-2)13-10-6-4-5-7-11(10)16-3/h4-7H,8H2,1-3H3/b13-9+.
What are the key properties of methyl 3-(2-methylsulfanylphenyl)iminobutanoate?
methyl 3-(2-methylsulfanylphenyl)iminobutanoate has a molecular weight of 237.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylsulfanylphenyl)iminobutanoate is sourced from PubChem (CID 123737227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).