3-propylsulfonylpropanenitrile

C6H11NO2S — CID 39235732

IUPAC3-propylsulfonylpropanenitrile
SMILESCCCS(=O)(=O)CCC#N
InChIInChI=1S/C6H11NO2S/c1-2-5-10(8,9)6-3-4-7/h2-3,5-6H2,1H3
InChIKeyRJLYNMVXRWMQCH-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.72
Rot. Bonds4

About 3-propylsulfonylpropanenitrile

3-propylsulfonylpropanenitrile (PubChem CID 39235732) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-propylsulfonylpropanenitrile.

Molecular Properties

Compound Name3-propylsulfonylpropanenitrile
PubChem CID39235732
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name3-propylsulfonylpropanenitrile
SMILESCCCS(=O)(=O)CCC#N
InChIInChI=1S/C6H11NO2S/c1-2-5-10(8,9)6-3-4-7/h2-3,5-6H2,1H3
InChIKeyRJLYNMVXRWMQCH-UHFFFAOYSA-N
XLogP0.72
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propylsulfonylpropanenitrile?
The IUPAC name of 3-propylsulfonylpropanenitrile (CID 39235732) is 3-propylsulfonylpropanenitrile.
What is the SMILES notation for 3-propylsulfonylpropanenitrile?
The canonical SMILES for 3-propylsulfonylpropanenitrile is CCCS(=O)(=O)CCC#N.
What is the InChIKey of 3-propylsulfonylpropanenitrile?
The InChIKey is RJLYNMVXRWMQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-2-5-10(8,9)6-3-4-7/h2-3,5-6H2,1H3.
What are the key properties of 3-propylsulfonylpropanenitrile?
3-propylsulfonylpropanenitrile has a molecular weight of 161.23 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfonylpropanenitrile is sourced from PubChem (CID 39235732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).