4-(3-phenylpropylsulfonylmethyl)benzonitrile

C17H17NO2S — CID 82178242

IUPAC4-(3-phenylpropylsulfonylmethyl)benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C17H17NO2S/c18-13-16-8-10-17(11-9-16)14-21(19,20)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12,14H2
InChIKeyOPNIYFURFNIFTM-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.11
Rot. Bonds6

About 4-(3-phenylpropylsulfonylmethyl)benzonitrile

4-(3-phenylpropylsulfonylmethyl)benzonitrile (PubChem CID 82178242) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-(3-phenylpropylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-phenylpropylsulfonylmethyl)benzonitrile
PubChem CID82178242
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name4-(3-phenylpropylsulfonylmethyl)benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C17H17NO2S/c18-13-16-8-10-17(11-9-16)14-21(19,20)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12,14H2
InChIKeyOPNIYFURFNIFTM-UHFFFAOYSA-N
XLogP3.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropylsulfonylmethyl)benzonitrile?
The IUPAC name of 4-(3-phenylpropylsulfonylmethyl)benzonitrile (CID 82178242) is 4-(3-phenylpropylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 4-(3-phenylpropylsulfonylmethyl)benzonitrile?
The canonical SMILES for 4-(3-phenylpropylsulfonylmethyl)benzonitrile is N#Cc1ccc(CS(=O)(=O)CCCc2ccccc2)cc1.
What is the InChIKey of 4-(3-phenylpropylsulfonylmethyl)benzonitrile?
The InChIKey is OPNIYFURFNIFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c18-13-16-8-10-17(11-9-16)14-21(19,20)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12,14H2.
What are the key properties of 4-(3-phenylpropylsulfonylmethyl)benzonitrile?
4-(3-phenylpropylsulfonylmethyl)benzonitrile has a molecular weight of 299.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 82178242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).