3-tert-butylsulfonylpropanenitrile

C7H13NO2S — CID 2172831

IUPAC3-tert-butylsulfonylpropanenitrile
SMILESCC(C)(C)S(=O)(=O)CCC#N
InChIInChI=1S/C7H13NO2S/c1-7(2,3)11(9,10)6-4-5-8/h4,6H2,1-3H3
InChIKeyYKCIMEGXSIUEEV-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.11
Rot. Bonds2

About 3-tert-butylsulfonylpropanenitrile

3-tert-butylsulfonylpropanenitrile (PubChem CID 2172831) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 3-tert-butylsulfonylpropanenitrile.

Molecular Properties

Compound Name3-tert-butylsulfonylpropanenitrile
PubChem CID2172831
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name3-tert-butylsulfonylpropanenitrile
SMILESCC(C)(C)S(=O)(=O)CCC#N
InChIInChI=1S/C7H13NO2S/c1-7(2,3)11(9,10)6-4-5-8/h4,6H2,1-3H3
InChIKeyYKCIMEGXSIUEEV-UHFFFAOYSA-N
XLogP1.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-tert-butylsulfonylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonylpropanenitrile?
The IUPAC name of 3-tert-butylsulfonylpropanenitrile (CID 2172831) is 3-tert-butylsulfonylpropanenitrile.
What is the SMILES notation for 3-tert-butylsulfonylpropanenitrile?
The canonical SMILES for 3-tert-butylsulfonylpropanenitrile is CC(C)(C)S(=O)(=O)CCC#N.
What is the InChIKey of 3-tert-butylsulfonylpropanenitrile?
The InChIKey is YKCIMEGXSIUEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-7(2,3)11(9,10)6-4-5-8/h4,6H2,1-3H3.
What are the key properties of 3-tert-butylsulfonylpropanenitrile?
3-tert-butylsulfonylpropanenitrile has a molecular weight of 175.25 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonylpropanenitrile is sourced from PubChem (CID 2172831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).