3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile

C12H19NO2S — CID 146300473

IUPAC3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile
SMILESCS(=O)(=O)CCCC12CC(CCC#N)(C1)C2
InChIInChI=1S/C12H19NO2S/c1-16(14,15)7-3-5-12-8-11(9-12,10-12)4-2-6-13/h2-5,7-10H2,1H3
InChIKeyJDKGMBRBDWMPDJ-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.29
Rot. Bonds6

About 3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile

3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile (PubChem CID 146300473) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile.

Molecular Properties

Compound Name3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile
PubChem CID146300473
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile
SMILESCS(=O)(=O)CCCC12CC(CCC#N)(C1)C2
InChIInChI=1S/C12H19NO2S/c1-16(14,15)7-3-5-12-8-11(9-12,10-12)4-2-6-13/h2-5,7-10H2,1H3
InChIKeyJDKGMBRBDWMPDJ-UHFFFAOYSA-N
XLogP2.29
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile?
The IUPAC name of 3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile (CID 146300473) is 3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile.
What is the SMILES notation for 3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile?
The canonical SMILES for 3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile is CS(=O)(=O)CCCC12CC(CCC#N)(C1)C2.
What is the InChIKey of 3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile?
The InChIKey is JDKGMBRBDWMPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-16(14,15)7-3-5-12-8-11(9-12,10-12)4-2-6-13/h2-5,7-10H2,1H3.
What are the key properties of 3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile?
3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile has a molecular weight of 241.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylsulfonylpropyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile is sourced from PubChem (CID 146300473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).