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

C16H14BrNOS — CID 63539105

IUPAC3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
SMILESN#Cc1cccc(OCCCSc2cccc(Br)c2)c1
InChIInChI=1S/C16H14BrNOS/c17-14-5-2-7-16(11-14)20-9-3-8-19-15-6-1-4-13(10-15)12-18/h1-2,4-7,10-11H,3,8-9H2
InChIKeyMAXPQIOFQFHKQC-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.88
Rot. Bonds6

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

3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile (PubChem CID 63539105) has the molecular formula C16H14BrNOS and a molecular weight of 348.27 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
PubChem CID63539105
Molecular FormulaC16H14BrNOS
Molecular Weight348.27 g/mol
Exact Mass347.00
IUPAC Name3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
SMILESN#Cc1cccc(OCCCSc2cccc(Br)c2)c1
InChIInChI=1S/C16H14BrNOS/c17-14-5-2-7-16(11-14)20-9-3-8-19-15-6-1-4-13(10-15)12-18/h1-2,4-7,10-11H,3,8-9H2
InChIKeyMAXPQIOFQFHKQC-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'}

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Related Compounds

4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 55222834
3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290132
[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine
CID 62804971
3-[3-[(3-bromophenyl)methoxy]propoxy]benzonitrile
CID 82807937
3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289967
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-(3-benzylsulfanylpropoxy)benzonitrile
CID 43289934
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 43289920
3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
CID 43290058
4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile
CID 107667700

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile?
The IUPAC name of 3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile (CID 63539105) is 3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile?
The canonical SMILES for 3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile is N#Cc1cccc(OCCCSc2cccc(Br)c2)c1.
What is the InChIKey of 3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile?
The InChIKey is MAXPQIOFQFHKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNOS/c17-14-5-2-7-16(11-14)20-9-3-8-19-15-6-1-4-13(10-15)12-18/h1-2,4-7,10-11H,3,8-9H2.
What are the key properties of 3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile?
3-[3-(3-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-(3-bromophenyl)sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 63539105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).