2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile

C18H15BrN2S — CID 134958599

IUPAC2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile
SMILESC/C(=C\c1cccs1)C[C@H](c1ccccc1Br)C(C#N)C#N
InChIInChI=1S/C18H15BrN2S/c1-13(9-15-5-4-8-22-15)10-17(14(11-20)12-21)16-6-2-3-7-18(16)19/h2-9,14,17H,10H2,1H3/b13-9+/t17-/m0/s1
InChIKeyDJGDLVYQPMIHAJ-VEMDQMBVSA-N
MW371.30 g/mol
LogP5.75
Rot. Bonds5

About 2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile

2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile (PubChem CID 134958599) has the molecular formula C18H15BrN2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile.

Molecular Properties

Compound Name2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile
PubChem CID134958599
Molecular FormulaC18H15BrN2S
Molecular Weight371.30 g/mol
Exact Mass370.01
IUPAC Name2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile
SMILESC/C(=C\c1cccs1)C[C@H](c1ccccc1Br)C(C#N)C#N
InChIInChI=1S/C18H15BrN2S/c1-13(9-15-5-4-8-22-15)10-17(14(11-20)12-21)16-6-2-3-7-18(16)19/h2-9,14,17H,10H2,1H3/b13-9+/t17-/m0/s1
InChIKeyDJGDLVYQPMIHAJ-VEMDQMBVSA-N
XLogP5.75
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.30
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile?
The IUPAC name of 2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile (CID 134958599) is 2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile.
What is the SMILES notation for 2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile?
The canonical SMILES for 2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile is C/C(=C\c1cccs1)C[C@H](c1ccccc1Br)C(C#N)C#N.
What is the InChIKey of 2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile?
The InChIKey is DJGDLVYQPMIHAJ-VEMDQMBVSA-N. The full InChI is InChI=1S/C18H15BrN2S/c1-13(9-15-5-4-8-22-15)10-17(14(11-20)12-21)16-6-2-3-7-18(16)19/h2-9,14,17H,10H2,1H3/b13-9+/t17-/m0/s1.
What are the key properties of 2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile?
2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile has a molecular weight of 371.30 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,1S)-1-(2-bromophenyl)-3-methyl-4-thiophen-2-ylbut-3-enyl]propanedinitrile is sourced from PubChem (CID 134958599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).