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

C15H12ClNOS — CID 55101512

IUPAC4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H12ClNOS/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
InChIKeyYFJDKJZTUMIKMQ-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.38
Rot. Bonds5

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

4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile (PubChem CID 55101512) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile
PubChem CID55101512
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H12ClNOS/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
InChIKeyYFJDKJZTUMIKMQ-UHFFFAOYSA-N
XLogP4.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.38
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
4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile
CID 79149793
4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile
CID 62646634
4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
CID 79141816
4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
CID 43290018
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[2-(3-chlorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563484
2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile
CID 63053572
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile
CID 103924492
3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide
CID 62647174
4-(2-chloroethoxy)benzonitrile
CID 12503864

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile?
The IUPAC name of 4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile (CID 55101512) is 4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile?
The canonical SMILES for 4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile is N#Cc1ccc(OCCSc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile?
The InChIKey is YFJDKJZTUMIKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/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-chlorophenyl)sulfanylethoxy]benzonitrile?
4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile has a molecular weight of 289.79 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile is sourced from PubChem (CID 55101512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).