ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate

C11H14ClNO2S — CID 61319245

IUPACethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(Cl)cc1N
InChIInChI=1S/C11H14ClNO2S/c1-2-15-11(14)5-6-16-10-4-3-8(12)7-9(10)13/h3-4,7H,2,5-6,13H2,1H3
InChIKeyIIWBEZGFTGINCF-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.97
Rot. Bonds5

About ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate

ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate (PubChem CID 61319245) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
PubChem CID61319245
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Nameethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(Cl)cc1N
InChIInChI=1S/C11H14ClNO2S/c1-2-15-11(14)5-6-16-10-4-3-8(12)7-9(10)13/h3-4,7H,2,5-6,13H2,1H3
InChIKeyIIWBEZGFTGINCF-UHFFFAOYSA-N
XLogP2.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.97
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

ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
CID 79147797
3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 43250818
3-(2-amino-4-chlorophenyl)sulfanyl-N-cyclopropylpropanamide
CID 55098398
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
CID 43242907
5-chloro-2-nonylsulfanylaniline
CID 43129563
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 5-chloro-2-propylsulfanylbenzoate
CID 82553574
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 61319859
ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate
CID 102199552

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate (CID 61319245) is ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate is CCOC(=O)CCSc1ccc(Cl)cc1N.
What is the InChIKey of ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate?
The InChIKey is IIWBEZGFTGINCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-2-15-11(14)5-6-16-10-4-3-8(12)7-9(10)13/h3-4,7H,2,5-6,13H2,1H3.
What are the key properties of ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate?
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate has a molecular weight of 259.76 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 61319245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).