3-(3-benzylsulfanylpropoxy)benzonitrile

C17H17NOS — CID 43289934

IUPAC3-(3-benzylsulfanylpropoxy)benzonitrile
SMILESN#Cc1cccc(OCCCSCc2ccccc2)c1
InChIInChI=1S/C17H17NOS/c18-13-16-8-4-9-17(12-16)19-10-5-11-20-14-15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11,14H2
InChIKeyJBUGTMLDVZUANF-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.26
Rot. Bonds7

About 3-(3-benzylsulfanylpropoxy)benzonitrile

3-(3-benzylsulfanylpropoxy)benzonitrile (PubChem CID 43289934) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-(3-benzylsulfanylpropoxy)benzonitrile.

Molecular Properties

Compound Name3-(3-benzylsulfanylpropoxy)benzonitrile
PubChem CID43289934
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name3-(3-benzylsulfanylpropoxy)benzonitrile
SMILESN#Cc1cccc(OCCCSCc2ccccc2)c1
InChIInChI=1S/C17H17NOS/c18-13-16-8-4-9-17(12-16)19-10-5-11-20-14-15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11,14H2
InChIKeyJBUGTMLDVZUANF-UHFFFAOYSA-N
XLogP4.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.26
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-[2-(3-aminophenoxy)ethylsulfanylmethyl]benzonitrile
CID 82182919
3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile
CID 82182994
3-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341053
3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290132
3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289967
4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile
CID 82178368
3-[(2-phenoxyethylamino)methyl]benzonitrile
CID 54940215
3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
CID 63539105
3-(6-bromohexoxy)benzonitrile
CID 13450889
3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305653
3-(3-pyrazin-2-ylsulfanylpropoxy)benzonitrile
CID 55249089
3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
CID 43290058

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylsulfanylpropoxy)benzonitrile?
The IUPAC name of 3-(3-benzylsulfanylpropoxy)benzonitrile (CID 43289934) is 3-(3-benzylsulfanylpropoxy)benzonitrile.
What is the SMILES notation for 3-(3-benzylsulfanylpropoxy)benzonitrile?
The canonical SMILES for 3-(3-benzylsulfanylpropoxy)benzonitrile is N#Cc1cccc(OCCCSCc2ccccc2)c1.
What is the InChIKey of 3-(3-benzylsulfanylpropoxy)benzonitrile?
The InChIKey is JBUGTMLDVZUANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c18-13-16-8-4-9-17(12-16)19-10-5-11-20-14-15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11,14H2.
What are the key properties of 3-(3-benzylsulfanylpropoxy)benzonitrile?
3-(3-benzylsulfanylpropoxy)benzonitrile has a molecular weight of 283.40 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylsulfanylpropoxy)benzonitrile is sourced from PubChem (CID 43289934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).