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

C15H12BrNOS — CID 63538953

IUPAC2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCSc1cccc(Br)c1
InChIInChI=1S/C15H12BrNOS/c16-13-5-3-6-14(10-13)19-9-8-18-15-7-2-1-4-12(15)11-17/h1-7,10H,8-9H2
InChIKeyLBPQUYQJTBPRHD-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.49
Rot. Bonds5

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

2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile (PubChem CID 63538953) has the molecular formula C15H12BrNOS and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
PubChem CID63538953
Molecular FormulaC15H12BrNOS
Molecular Weight334.24 g/mol
Exact Mass332.98
IUPAC Name2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCSc1cccc(Br)c1
InChIInChI=1S/C15H12BrNOS/c16-13-5-3-6-14(10-13)19-9-8-18-15-7-2-1-4-12(15)11-17/h1-7,10H,8-9H2
InChIKeyLBPQUYQJTBPRHD-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-bromophenyl)sulfanylethoxy]benzonitrile
CID 55222834
[2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 55119672
2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile
CID 43213624
2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile
CID 43289963
2-(3-bromophenoxy)benzonitrile
CID 28602353
2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290124
2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290130
5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile
CID 115694765
3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
CID 63539105
2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile
CID 43289636
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile
CID 43290043

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile?
The IUPAC name of 2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile (CID 63538953) is 2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile?
The canonical SMILES for 2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile is N#Cc1ccccc1OCCSc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile?
The InChIKey is LBPQUYQJTBPRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNOS/c16-13-5-3-6-14(10-13)19-9-8-18-15-7-2-1-4-12(15)11-17/h1-7,10H,8-9H2.
What are the key properties of 2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile?
2-[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 2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile is sourced from PubChem (CID 63538953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).