2-tert-butylsulfonylacetonitrile

C6H11NO2S — CID 2778536

IUPAC2-tert-butylsulfonylacetonitrile
SMILESCC(C)(C)S(=O)(=O)CC#N
InChIInChI=1S/C6H11NO2S/c1-6(2,3)10(8,9)5-4-7/h5H2,1-3H3
InChIKeyZRCYCIRRPIYJOU-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.72
Rot. Bonds1

About 2-tert-butylsulfonylacetonitrile

2-tert-butylsulfonylacetonitrile (PubChem CID 2778536) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 2-tert-butylsulfonylacetonitrile.

Molecular Properties

Compound Name2-tert-butylsulfonylacetonitrile
PubChem CID2778536
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name2-tert-butylsulfonylacetonitrile
SMILESCC(C)(C)S(=O)(=O)CC#N
InChIInChI=1S/C6H11NO2S/c1-6(2,3)10(8,9)5-4-7/h5H2,1-3H3
InChIKeyZRCYCIRRPIYJOU-UHFFFAOYSA-N
XLogP0.72
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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

Analyze 2-tert-butylsulfonylacetonitrile 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 2-tert-butylsulfonylacetonitrile?
The IUPAC name of 2-tert-butylsulfonylacetonitrile (CID 2778536) is 2-tert-butylsulfonylacetonitrile.
What is the SMILES notation for 2-tert-butylsulfonylacetonitrile?
The canonical SMILES for 2-tert-butylsulfonylacetonitrile is CC(C)(C)S(=O)(=O)CC#N.
What is the InChIKey of 2-tert-butylsulfonylacetonitrile?
The InChIKey is ZRCYCIRRPIYJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-6(2,3)10(8,9)5-4-7/h5H2,1-3H3.
What are the key properties of 2-tert-butylsulfonylacetonitrile?
2-tert-butylsulfonylacetonitrile has a molecular weight of 161.23 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonylacetonitrile is sourced from PubChem (CID 2778536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).