methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate

C12H17NO3S — CID 43617683

IUPACmethyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCOc1cccc(N)c1
InChIInChI=1S/C12H17NO3S/c1-15-12(14)5-7-17-8-6-16-11-4-2-3-10(13)9-11/h2-4,9H,5-8,13H2,1H3
InChIKeyIEADGHQZYWSIQH-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.94
Rot. Bonds7

About methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate

methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate (PubChem CID 43617683) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate
PubChem CID43617683
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCOc1cccc(N)c1
InChIInChI=1S/C12H17NO3S/c1-15-12(14)5-7-17-8-6-16-11-4-2-3-10(13)9-11/h2-4,9H,5-8,13H2,1H3
InChIKeyIEADGHQZYWSIQH-UHFFFAOYSA-N
XLogP1.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]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

methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate
CID 82182992
methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate
CID 60643410
3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
CID 43366405
methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate
CID 10020338
2-hydroxyethyl 3-(3-aminophenoxy)propanoate
CID 55136295
3-ethoxypropyl 3-(3-aminophenoxy)propanoate
CID 65181006
3-(3-aminophenoxy)-N-(3-ethylpentan-3-yl)propanamide
CID 65039442
2-fluoroethyl 3-(3-aminophenoxy)propanoate
CID 80694480
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
(3-amino-3-oxopropyl) 2-(3-aminophenoxy)acetate
CID 54979087
[2-(ethylamino)-2-oxoethyl] 3-(3-aminophenoxy)propanoate
CID 61315233
3-(3-aminophenoxy)-N-(3-methoxypropyl)propanamide
CID 61095538

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate?
The IUPAC name of methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate (CID 43617683) is methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate is COC(=O)CCSCCOc1cccc(N)c1.
What is the InChIKey of methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate?
The InChIKey is IEADGHQZYWSIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-15-12(14)5-7-17-8-6-16-11-4-2-3-10(13)9-11/h2-4,9H,5-8,13H2,1H3.
What are the key properties of methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate?
methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate has a molecular weight of 255.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate is sourced from PubChem (CID 43617683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).