4-(3-cyclopentylsulfinylpropoxy)benzonitrile

C15H19NO2S — CID 64690105

IUPAC4-(3-cyclopentylsulfinylpropoxy)benzonitrile
SMILESN#Cc1ccc(OCCCS(=O)C2CCCC2)cc1
InChIInChI=1S/C15H19NO2S/c16-12-13-6-8-14(9-7-13)18-10-3-11-19(17)15-4-1-2-5-15/h6-9,15H,1-5,10-11H2
InChIKeyUTISPCIFMKWHDL-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.02
Rot. Bonds6

About 4-(3-cyclopentylsulfinylpropoxy)benzonitrile

4-(3-cyclopentylsulfinylpropoxy)benzonitrile (PubChem CID 64690105) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-(3-cyclopentylsulfinylpropoxy)benzonitrile.

Molecular Properties

Compound Name4-(3-cyclopentylsulfinylpropoxy)benzonitrile
PubChem CID64690105
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name4-(3-cyclopentylsulfinylpropoxy)benzonitrile
SMILESN#Cc1ccc(OCCCS(=O)C2CCCC2)cc1
InChIInChI=1S/C15H19NO2S/c16-12-13-6-8-14(9-7-13)18-10-3-11-19(17)15-4-1-2-5-15/h6-9,15H,1-5,10-11H2
InChIKeyUTISPCIFMKWHDL-UHFFFAOYSA-N
XLogP3.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.02
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-(oxan-4-ylsulfinyl)propoxy]benzonitrile
CID 64690725
4-[3-(cyclohexylmethoxy)propoxy]benzonitrile
CID 62381881
4-(3-cycloheptyloxypropoxy)benzonitrile
CID 61070271
[4-(2-cyclohexylsulfinylethoxy)phenyl]methanamine
CID 81328051
4-[2-(cyclopentylamino)ethoxy]benzonitrile
CID 2199873
4-[3-(2-butylcyclohexyl)propoxy]benzonitrile
CID 57286290
4-[3-(4-chlorophenyl)sulfinylpropoxy]benzonitrile
CID 64690860
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-(2-propylsulfinylethoxy)benzonitrile
CID 64689863
4-[2-[(2R)-piperidin-2-yl]ethoxy]benzonitrile
CID 21309815
4-[4-(cyclopentylmethoxy)phenyl]benzonitrile
CID 10039177

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentylsulfinylpropoxy)benzonitrile?
The IUPAC name of 4-(3-cyclopentylsulfinylpropoxy)benzonitrile (CID 64690105) is 4-(3-cyclopentylsulfinylpropoxy)benzonitrile.
What is the SMILES notation for 4-(3-cyclopentylsulfinylpropoxy)benzonitrile?
The canonical SMILES for 4-(3-cyclopentylsulfinylpropoxy)benzonitrile is N#Cc1ccc(OCCCS(=O)C2CCCC2)cc1.
What is the InChIKey of 4-(3-cyclopentylsulfinylpropoxy)benzonitrile?
The InChIKey is UTISPCIFMKWHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c16-12-13-6-8-14(9-7-13)18-10-3-11-19(17)15-4-1-2-5-15/h6-9,15H,1-5,10-11H2.
What are the key properties of 4-(3-cyclopentylsulfinylpropoxy)benzonitrile?
4-(3-cyclopentylsulfinylpropoxy)benzonitrile has a molecular weight of 277.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentylsulfinylpropoxy)benzonitrile is sourced from PubChem (CID 64690105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).