3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile

C16H14BrNOS — CID 43290132

IUPAC3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
SMILESN#Cc1cccc(OCCCSc2ccccc2Br)c1
InChIInChI=1S/C16H14BrNOS/c17-15-7-1-2-8-16(15)20-10-4-9-19-14-6-3-5-13(11-14)12-18/h1-3,5-8,11H,4,9-10H2
InChIKeyIRMUEVLQMNSTDR-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.88
Rot. Bonds6

About 3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile

3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile (PubChem CID 43290132) has the molecular formula C16H14BrNOS and a molecular weight of 348.27 g/mol. Its IUPAC name is 3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
PubChem CID43290132
Molecular FormulaC16H14BrNOS
Molecular Weight348.27 g/mol
Exact Mass347.00
IUPAC Name3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
SMILESN#Cc1cccc(OCCCSc2ccccc2Br)c1
InChIInChI=1S/C16H14BrNOS/c17-15-7-1-2-8-16(15)20-10-4-9-19-14-6-3-5-13(11-14)12-18/h1-3,5-8,11H,4,9-10H2
InChIKeyIRMUEVLQMNSTDR-UHFFFAOYSA-N
XLogP4.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289967
3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
CID 63539105
2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290130
3-(3-benzylsulfanylpropoxy)benzonitrile
CID 43289934
3-(3-pyrazin-2-ylsulfanylpropoxy)benzonitrile
CID 55249089
3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305653
3-(6-bromohexoxy)benzonitrile
CID 13450889
[3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529927
3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563474
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 43289920
3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
CID 43290058
3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile
CID 66139224

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile?
The IUPAC name of 3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile (CID 43290132) is 3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile?
The canonical SMILES for 3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile is N#Cc1cccc(OCCCSc2ccccc2Br)c1.
What is the InChIKey of 3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile?
The InChIKey is IRMUEVLQMNSTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNOS/c17-15-7-1-2-8-16(15)20-10-4-9-19-14-6-3-5-13(11-14)12-18/h1-3,5-8,11H,4,9-10H2.
What are the key properties of 3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile?
3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile has a molecular weight of 348.27 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 43290132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).