(E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile

C17H14BrNS — CID 11416630

IUPAC(E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile
SMILESN#CC(C/C=C/c1ccccc1)Sc1ccccc1Br
InChIInChI=1S/C17H14BrNS/c18-16-11-4-5-12-17(16)20-15(13-19)10-6-9-14-7-2-1-3-8-14/h1-9,11-12,15H,10H2/b9-6+
InChIKeyCCLGXHSNZDOVCF-RMKNXTFCSA-N
MW344.28 g/mol
LogP5.54
Rot. Bonds5

About (E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile

(E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile (PubChem CID 11416630) has the molecular formula C17H14BrNS and a molecular weight of 344.28 g/mol. Its IUPAC name is (E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile
PubChem CID11416630
Molecular FormulaC17H14BrNS
Molecular Weight344.28 g/mol
Exact Mass343.00
IUPAC Name(E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile
SMILESN#CC(C/C=C/c1ccccc1)Sc1ccccc1Br
InChIInChI=1S/C17H14BrNS/c18-16-11-4-5-12-17(16)20-15(13-19)10-6-9-14-7-2-1-3-8-14/h1-9,11-12,15H,10H2/b9-6+
InChIKeyCCLGXHSNZDOVCF-RMKNXTFCSA-N
XLogP5.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.28
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile?
The IUPAC name of (E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile (CID 11416630) is (E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile.
What is the SMILES notation for (E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile?
The canonical SMILES for (E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile is N#CC(C/C=C/c1ccccc1)Sc1ccccc1Br.
What is the InChIKey of (E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile?
The InChIKey is CCLGXHSNZDOVCF-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H14BrNS/c18-16-11-4-5-12-17(16)20-15(13-19)10-6-9-14-7-2-1-3-8-14/h1-9,11-12,15H,10H2/b9-6+.
What are the key properties of (E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile?
(E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile has a molecular weight of 344.28 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-bromophenyl)sulfanyl-5-phenylpent-4-enenitrile is sourced from PubChem (CID 11416630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).