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

C15H12ClNOS — CID 43213624

IUPAC2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCSc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNOS/c16-13-5-7-14(8-6-13)19-10-9-18-15-4-2-1-3-12(15)11-17/h1-8H,9-10H2
InChIKeyOFUZIPRRVDTBCL-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.38
Rot. Bonds5

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

2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile (PubChem CID 43213624) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile
PubChem CID43213624
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCSc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNOS/c16-13-5-7-14(8-6-13)19-10-9-18-15-4-2-1-3-12(15)11-17/h1-8H,9-10H2
InChIKeyOFUZIPRRVDTBCL-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

2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile
CID 43289963
2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290124
2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 63538953
2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289948
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-(5-chloropentoxy)benzonitrile
CID 43348424
N'-[2-(2-cyanophenoxy)acetyl]-3-(4-fluorophenyl)sulfanylpropanehydrazide
CID 25435637
2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile
CID 43290043
2-[3-(2,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290144
2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
CID 63856464
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305822

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile (CID 43213624) is 2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile is N#Cc1ccccc1OCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile?
The InChIKey is OFUZIPRRVDTBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c16-13-5-7-14(8-6-13)19-10-9-18-15-4-2-1-3-12(15)11-17/h1-8H,9-10H2.
What are the key properties of 2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile?
2-[2-(4-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 2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile is sourced from PubChem (CID 43213624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).