ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate

C11H14FNO2S — CID 79147797

IUPACethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1cc(F)ccc1N
InChIInChI=1S/C11H14FNO2S/c1-2-15-11(14)5-6-16-10-7-8(12)3-4-9(10)13/h3-4,7H,2,5-6,13H2,1H3
InChIKeySOUKCJXMENYUIS-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.45
Rot. Bonds5

About ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate

ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate (PubChem CID 79147797) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
PubChem CID79147797
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Nameethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1cc(F)ccc1N
InChIInChI=1S/C11H14FNO2S/c1-2-15-11(14)5-6-16-10-7-8(12)3-4-9(10)13/h3-4,7H,2,5-6,13H2,1H3
InChIKeySOUKCJXMENYUIS-UHFFFAOYSA-N
XLogP2.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.45
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

3-(2-amino-5-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 79147838
ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate
CID 50992625
ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-fluoroacetate
CID 79367155
ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
CID 43242907
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
6-(2-amino-5-fluorophenyl)sulfanylhexanehydrazide
CID 79143496
3-(2-amino-5-fluorophenyl)sulfanyl-N-cyclopropylpropanamide
CID 79147919
4-fluoro-2-nonylsulfanylaniline
CID 79147730
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
hydrazinyl 3-(2-amino-5-methoxyphenyl)sulfanylpropanoate
CID 79511407
methyl 4-(2-amino-5-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79148673
3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid
CID 79148110

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate (CID 79147797) is ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate is CCOC(=O)CCSc1cc(F)ccc1N.
What is the InChIKey of ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate?
The InChIKey is SOUKCJXMENYUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-2-15-11(14)5-6-16-10-7-8(12)3-4-9(10)13/h3-4,7H,2,5-6,13H2,1H3.
What are the key properties of ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate?
ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate has a molecular weight of 243.30 g/mol, XLogP of 2.45, 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-5-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 79147797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).