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

C16H14BrNOS — CID 43290130

IUPAC2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCSc1ccccc1Br
InChIInChI=1S/C16H14BrNOS/c17-14-7-2-4-9-16(14)20-11-5-10-19-15-8-3-1-6-13(15)12-18/h1-4,6-9H,5,10-11H2
InChIKeyKAUQSJVBYUUODP-UHFFFAOYSA-N
MW348.26 g/mol
LogP4.88
Rot. Bonds6

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

2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile (PubChem CID 43290130) has the molecular formula C16H14BrNOS and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
PubChem CID43290130
Molecular FormulaC16H14BrNOS
Molecular Weight348.26 g/mol
Exact Mass347.00
IUPAC Name2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCSc1ccccc1Br
InChIInChI=1S/C16H14BrNOS/c17-14-7-2-4-9-16(14)20-11-5-10-19-15-8-3-1-6-13(15)12-18/h1-4,6-9H,5,10-11H2
InChIKeyKAUQSJVBYUUODP-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 ≤ 500348.26
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290144
2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289948
3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290132
2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290124
2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile
CID 63696759
2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
CID 63856464
5-(2-bromophenyl)sulfanylpentanenitrile
CID 60693255
2-[3-[(2-bromophenyl)methoxy]propoxy]benzonitrile
CID 82808257
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305822
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 63538953
2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62269087

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile?
The IUPAC name of 2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile (CID 43290130) is 2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile?
The canonical SMILES for 2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile is N#Cc1ccccc1OCCCSc1ccccc1Br.
What is the InChIKey of 2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile?
The InChIKey is KAUQSJVBYUUODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNOS/c17-14-7-2-4-9-16(14)20-11-5-10-19-15-8-3-1-6-13(15)12-18/h1-4,6-9H,5,10-11H2.
What are the key properties of 2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile?
2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile has a molecular weight of 348.26 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 2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 43290130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).