ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate

C13H13BrN2O4S2 — CID 3407150

IUPACethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate
SMILESCCOC(=O)C(C#N)C(=NS(=O)(=O)c1ccc(Br)cc1)SC
InChIInChI=1S/C13H13BrN2O4S2/c1-3-20-13(17)11(8-15)12(21-2)16-22(18,19)10-6-4-9(14)5-7-10/h4-7,11H,3H2,1-2H3
InChIKeyMOXXPXLJJCVKKF-UHFFFAOYSA-N
MW405.30 g/mol
LogP2.60
Rot. Bonds5

About ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate

ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate (PubChem CID 3407150) has the molecular formula C13H13BrN2O4S2 and a molecular weight of 405.30 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate
PubChem CID3407150
Molecular FormulaC13H13BrN2O4S2
Molecular Weight405.30 g/mol
Exact Mass403.95
IUPAC Nameethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate
SMILESCCOC(=O)C(C#N)C(=NS(=O)(=O)c1ccc(Br)cc1)SC
InChIInChI=1S/C13H13BrN2O4S2/c1-3-20-13(17)11(8-15)12(21-2)16-22(18,19)10-6-4-9(14)5-7-10/h4-7,11H,3H2,1-2H3
InChIKeyMOXXPXLJJCVKKF-UHFFFAOYSA-N
XLogP2.60
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate (CID 3407150) is ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate is CCOC(=O)C(C#N)C(=NS(=O)(=O)c1ccc(Br)cc1)SC.
What is the InChIKey of ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate?
The InChIKey is MOXXPXLJJCVKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S2/c1-3-20-13(17)11(8-15)12(21-2)16-22(18,19)10-6-4-9(14)5-7-10/h4-7,11H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate?
ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate has a molecular weight of 405.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate is sourced from PubChem (CID 3407150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).