(E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile

C14H16BrNO2S — CID 24809356

IUPAC(E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile
SMILESCC/C(SC)=C(\C#N)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H16BrNO2S/c1-5-14(19-4)10(8-16)9-6-12(17-2)13(18-3)7-11(9)15/h6-7H,5H2,1-4H3/b14-10-
InChIKeyIMUSZUOIYQVPLA-UVTDQMKNSA-N
MW342.26 g/mol
LogP4.47
Rot. Bonds5

About (E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile

(E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile (PubChem CID 24809356) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is (E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile
PubChem CID24809356
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC Name(E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile
SMILESCC/C(SC)=C(\C#N)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H16BrNO2S/c1-5-14(19-4)10(8-16)9-6-12(17-2)13(18-3)7-11(9)15/h6-7H,5H2,1-4H3/b14-10-
InChIKeyIMUSZUOIYQVPLA-UVTDQMKNSA-N
XLogP4.47
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile?
The IUPAC name of (E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile (CID 24809356) is (E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile.
What is the SMILES notation for (E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile?
The canonical SMILES for (E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile is CC/C(SC)=C(\C#N)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of (E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile?
The InChIKey is IMUSZUOIYQVPLA-UVTDQMKNSA-N. The full InChI is InChI=1S/C14H16BrNO2S/c1-5-14(19-4)10(8-16)9-6-12(17-2)13(18-3)7-11(9)15/h6-7H,5H2,1-4H3/b14-10-.
What are the key properties of (E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile?
(E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile has a molecular weight of 342.26 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile is sourced from PubChem (CID 24809356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).