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

C13H13BrN2O4S2 — CID 27276483

IUPACethyl (2R)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate
SMILESCCOC(=O)[C@@H](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/t11-/m0/s1
InChIKeyMOXXPXLJJCVKKF-NSHDSACASA-N
MW405.30 g/mol
LogP2.60
Rot. Bonds5

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

ethyl (2R)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate (PubChem CID 27276483) has the molecular formula C13H13BrN2O4S2 and a molecular weight of 405.30 g/mol. Its IUPAC name is ethyl (2R)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate
PubChem CID27276483
Molecular FormulaC13H13BrN2O4S2
Molecular Weight405.30 g/mol
Exact Mass403.95
IUPAC Nameethyl (2R)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate
SMILESCCOC(=O)[C@@H](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/t11-/m0/s1
InChIKeyMOXXPXLJJCVKKF-NSHDSACASA-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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Related Compounds

Ethyl 3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate
CID 3407150
ethyl (3E)-4-[(4-bromophenyl)sulfonyl]-2-cyano-3-methylthio-4-azabut-3-enoate
CID 5817321
ethyl (2S)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate
CID 27276484

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate?
The IUPAC name of ethyl (2R)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate (CID 27276483) is ethyl (2R)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate?
The canonical SMILES for ethyl (2R)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate is CCOC(=O)[C@@H](C#N)C(=NS(=O)(=O)c1ccc(Br)cc1)SC.
What is the InChIKey of ethyl (2R)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate?
The InChIKey is MOXXPXLJJCVKKF-NSHDSACASA-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/t11-/m0/s1.
What are the key properties of ethyl (2R)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate?
ethyl (2R)-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 (2R)-3-(4-bromophenyl)sulfonylimino-2-cyano-3-methylsulfanylpropanoate is sourced from PubChem (CID 27276483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).