3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile

C16H14ClNOS — CID 43289967

IUPAC3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile
SMILESN#Cc1cccc(OCCCSc2ccccc2Cl)c1
InChIInChI=1S/C16H14ClNOS/c17-15-7-1-2-8-16(15)20-10-4-9-19-14-6-3-5-13(11-14)12-18/h1-3,5-8,11H,4,9-10H2
InChIKeyIUZNGABASLGOEL-UHFFFAOYSA-N
MW303.81 g/mol
LogP4.77
Rot. Bonds6

About 3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile

3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile (PubChem CID 43289967) has the molecular formula C16H14ClNOS and a molecular weight of 303.81 g/mol. Its IUPAC name is 3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile
PubChem CID43289967
Molecular FormulaC16H14ClNOS
Molecular Weight303.81 g/mol
Exact Mass303.05
IUPAC Name3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile
SMILESN#Cc1cccc(OCCCSc2ccccc2Cl)c1
InChIInChI=1S/C16H14ClNOS/c17-15-7-1-2-8-16(15)20-10-4-9-19-14-6-3-5-13(11-14)12-18/h1-3,5-8,11H,4,9-10H2
InChIKeyIUZNGABASLGOEL-UHFFFAOYSA-N
XLogP4.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 54.77
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

3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290132
3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
CID 63539105
3-(3-benzylsulfanylpropoxy)benzonitrile
CID 43289934
3-(3-pyrazin-2-ylsulfanylpropoxy)benzonitrile
CID 55249089
3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305653
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile
CID 43289452
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 43289920
4-chloro-3-(3-phenoxypropylsulfanyl)aniline
CID 79133546
3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
CID 43290058
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(2-chlorophenyl)-2-hydroxyethoxy]benzonitrile
CID 109414638

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile?
The IUPAC name of 3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile (CID 43289967) is 3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile?
The canonical SMILES for 3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile is N#Cc1cccc(OCCCSc2ccccc2Cl)c1.
What is the InChIKey of 3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile?
The InChIKey is IUZNGABASLGOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS/c17-15-7-1-2-8-16(15)20-10-4-9-19-14-6-3-5-13(11-14)12-18/h1-3,5-8,11H,4,9-10H2.
What are the key properties of 3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile?
3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile has a molecular weight of 303.81 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 43289967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).