ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate

C12H17NO2S — CID 69208955

IUPACethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(CN)cc1
InChIInChI=1S/C12H17NO2S/c1-2-15-12(14)7-8-16-11-5-3-10(9-13)4-6-11/h3-6H,2,7-9,13H2,1H3
InChIKeyFLCHZFKTBSWKHH-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.19
Rot. Bonds6

About ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate

ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate (PubChem CID 69208955) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
PubChem CID69208955
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nameethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(CN)cc1
InChIInChI=1S/C12H17NO2S/c1-2-15-12(14)7-8-16-11-5-3-10(9-13)4-6-11/h3-6H,2,7-9,13H2,1H3
InChIKeyFLCHZFKTBSWKHH-UHFFFAOYSA-N
XLogP2.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867
ethyl 3-anthracen-2-ylsulfanylpropanoate
CID 11659590
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
CID 63380492
2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid
CID 82365816
methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63807676
(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
CID 2583585
propyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 78907883
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
ethyl 6-(4-formylphenyl)sulfanylhexanoate
CID 113384677

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate (CID 69208955) is ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate is CCOC(=O)CCSc1ccc(CN)cc1.
What is the InChIKey of ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate?
The InChIKey is FLCHZFKTBSWKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-2-15-12(14)7-8-16-11-5-3-10(9-13)4-6-11/h3-6H,2,7-9,13H2,1H3.
What are the key properties of ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate?
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate has a molecular weight of 239.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 69208955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).