ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate

C13H19NO2S — CID 54960333

IUPACethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1ccc(SC)cc1
InChIInChI=1S/C13H19NO2S/c1-4-16-13(15)10(2)14-9-11-5-7-12(17-3)8-6-11/h5-8,10,14H,4,9H2,1-3H3
InChIKeyFCDUJZYUYIGXPZ-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.45
Rot. Bonds6

About ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate

ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate (PubChem CID 54960333) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate
PubChem CID54960333
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1ccc(SC)cc1
InChIInChI=1S/C13H19NO2S/c1-4-16-13(15)10(2)14-9-11-5-7-12(17-3)8-6-11/h5-8,10,14H,4,9H2,1-3H3
InChIKeyFCDUJZYUYIGXPZ-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[(4-propylphenyl)methylamino]propanoate
CID 83307592
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
N-(2-methylpropyl)-2-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 115591536
ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate
CID 83230089
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
ethyl 2-[(6-methoxy-3-pyridinyl)methylamino]propanoate
CID 62989922
2-[(4-methylsulfanylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931631
tert-butyl 2-[(4-ethylphenyl)methylamino]propanoate
CID 70950358
2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride
CID 165361609
ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanoate
CID 61498261
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate?
The IUPAC name of ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate (CID 54960333) is ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate?
The canonical SMILES for ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate is CCOC(=O)C(C)NCc1ccc(SC)cc1.
What is the InChIKey of ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate?
The InChIKey is FCDUJZYUYIGXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-16-13(15)10(2)14-9-11-5-7-12(17-3)8-6-11/h5-8,10,14H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate?
ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate has a molecular weight of 253.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate is sourced from PubChem (CID 54960333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).