ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate

C11H12INO2S — CID 143162122

IUPACethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate
SMILESCCOC(=O)/C(S)=C\Nc1ccc(I)cc1
InChIInChI=1S/C11H12INO2S/c1-2-15-11(14)10(16)7-13-9-5-3-8(12)4-6-9/h3-7,13,16H,2H2,1H3/b10-7+
InChIKeyPNGZKZHAMDSBHS-JXMROGBWSA-N
MW349.19 g/mol
LogP3.04
Rot. Bonds4

About ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate

ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate (PubChem CID 143162122) has the molecular formula C11H12INO2S and a molecular weight of 349.19 g/mol. Its IUPAC name is ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate
PubChem CID143162122
Molecular FormulaC11H12INO2S
Molecular Weight349.19 g/mol
Exact Mass348.96
IUPAC Nameethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate
SMILESCCOC(=O)/C(S)=C\Nc1ccc(I)cc1
InChIInChI=1S/C11H12INO2S/c1-2-15-11(14)10(16)7-13-9-5-3-8(12)4-6-9/h3-7,13,16H,2H2,1H3/b10-7+
InChIKeyPNGZKZHAMDSBHS-JXMROGBWSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate (CID 143162122) is ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate is CCOC(=O)/C(S)=C\Nc1ccc(I)cc1.
What is the InChIKey of ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate?
The InChIKey is PNGZKZHAMDSBHS-JXMROGBWSA-N. The full InChI is InChI=1S/C11H12INO2S/c1-2-15-11(14)10(16)7-13-9-5-3-8(12)4-6-9/h3-7,13,16H,2H2,1H3/b10-7+.
What are the key properties of ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate?
ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate has a molecular weight of 349.19 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-iodoanilino)-2-sulfanylprop-2-enoate is sourced from PubChem (CID 143162122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).