methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate

C11H15NO2S — CID 112648758

IUPACmethyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(C)cc(N)c1
InChIInChI=1S/C11H15NO2S/c1-8-5-9(12)7-10(6-8)15-4-3-11(13)14-2/h5-7H,3-4,12H2,1-2H3
InChIKeyQNIUBDVFMGUGBO-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.23
Rot. Bonds4

About methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate

methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate (PubChem CID 112648758) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate
PubChem CID112648758
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(C)cc(N)c1
InChIInChI=1S/C11H15NO2S/c1-8-5-9(12)7-10(6-8)15-4-3-11(13)14-2/h5-7H,3-4,12H2,1-2H3
InChIKeyQNIUBDVFMGUGBO-UHFFFAOYSA-N
XLogP2.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.23
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 3-(3-amino-5-fluorophenyl)sulfanylpropanoate
CID 60877672
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
ethyl 2-(3-amino-5-methylphenyl)sulfanylacetate
CID 112648761
3-methyl-5-propylsulfanylaniline
CID 112648741
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
methyl 3-(5-amino-2-methyl-3-sulfamoylphenyl)sulfanylpropanoate
CID 79904879
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036
methyl 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropanoate
CID 115279578
ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate
CID 107198552
methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
CID 63370198
2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
CID 82042810

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate (CID 112648758) is methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate is COC(=O)CCSc1cc(C)cc(N)c1.
What is the InChIKey of methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate?
The InChIKey is QNIUBDVFMGUGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8-5-9(12)7-10(6-8)15-4-3-11(13)14-2/h5-7H,3-4,12H2,1-2H3.
What are the key properties of methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate?
methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate has a molecular weight of 225.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 112648758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).