ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate

C11H13NO2S — CID 12630323

IUPACethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate
SMILESCCOC(=O)/C=C/Sc1ccccc1N
InChIInChI=1S/C11H13NO2S/c1-2-14-11(13)7-8-15-10-6-4-3-5-9(10)12/h3-8H,2,12H2,1H3/b8-7+
InChIKeyGMHHALBZGIVFFW-BQYQJAHWSA-N
MW223.30 g/mol
LogP2.44
Rot. Bonds4

About ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate

ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate (PubChem CID 12630323) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate
PubChem CID12630323
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Nameethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate
SMILESCCOC(=O)/C=C/Sc1ccccc1N
InChIInChI=1S/C11H13NO2S/c1-2-14-11(13)7-8-15-10-6-4-3-5-9(10)12/h3-8H,2,12H2,1H3/b8-7+
InChIKeyGMHHALBZGIVFFW-BQYQJAHWSA-N
XLogP2.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate (CID 12630323) is ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate is CCOC(=O)/C=C/Sc1ccccc1N.
What is the InChIKey of ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate?
The InChIKey is GMHHALBZGIVFFW-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-2-14-11(13)7-8-15-10-6-4-3-5-9(10)12/h3-8H,2,12H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate?
ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate has a molecular weight of 223.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate is sourced from PubChem (CID 12630323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).