4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile

C15H12BrNOS — CID 55222834

IUPAC4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2cccc(Br)c2)cc1
InChIInChI=1S/C15H12BrNOS/c16-13-2-1-3-15(10-13)19-9-8-18-14-6-4-12(11-17)5-7-14/h1-7,10H,8-9H2
InChIKeyWVEWXHSFBUCSGR-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.49
Rot. Bonds5

About 4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile

4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile (PubChem CID 55222834) has the molecular formula C15H12BrNOS and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
PubChem CID55222834
Molecular FormulaC15H12BrNOS
Molecular Weight334.24 g/mol
Exact Mass332.98
IUPAC Name4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2cccc(Br)c2)cc1
InChIInChI=1S/C15H12BrNOS/c16-13-2-1-3-15(10-13)19-9-8-18-14-6-4-12(11-17)5-7-14/h1-7,10H,8-9H2
InChIKeyWVEWXHSFBUCSGR-UHFFFAOYSA-N
XLogP4.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.49
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-chlorophenyl)sulfanylethoxy]benzonitrile
CID 55101512
3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
CID 63539105
2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 63538953
2-(4-bromophenoxy)ethanamine;2-(3-bromophenyl)sulfanylethanamine
CID 70205457
[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine
CID 62804971
4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile
CID 79149793
4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
CID 79141816
4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
CID 43290018
2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene
CID 60623877
2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate
CID 9140855
4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile
CID 107667700
4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile
CID 43289580

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile?
The IUPAC name of 4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile (CID 55222834) is 4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile?
The canonical SMILES for 4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile is N#Cc1ccc(OCCSc2cccc(Br)c2)cc1.
What is the InChIKey of 4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile?
The InChIKey is WVEWXHSFBUCSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNOS/c16-13-2-1-3-15(10-13)19-9-8-18-14-6-4-12(11-17)5-7-14/h1-7,10H,8-9H2.
What are the key properties of 4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile?
4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile has a molecular weight of 334.24 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile is sourced from PubChem (CID 55222834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).