3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile

C8H13NO2S — CID 64999930

IUPAC3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile
SMILESCC1(C)CC(C#N)(S(C)(=O)=O)C1
InChIInChI=1S/C8H13NO2S/c1-7(2)4-8(5-7,6-9)12(3,10)11/h4-5H2,1-3H3
InChIKeyBUHOHQFDGXWBOL-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.11
Rot. Bonds1

About 3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile

3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile (PubChem CID 64999930) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile
PubChem CID64999930
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile
SMILESCC1(C)CC(C#N)(S(C)(=O)=O)C1
InChIInChI=1S/C8H13NO2S/c1-7(2)4-8(5-7,6-9)12(3,10)11/h4-5H2,1-3H3
InChIKeyBUHOHQFDGXWBOL-UHFFFAOYSA-N
XLogP1.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile 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 3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile?
The IUPAC name of 3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile (CID 64999930) is 3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile?
The canonical SMILES for 3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile is CC1(C)CC(C#N)(S(C)(=O)=O)C1.
What is the InChIKey of 3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile?
The InChIKey is BUHOHQFDGXWBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-7(2)4-8(5-7,6-9)12(3,10)11/h4-5H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile?
3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile has a molecular weight of 187.26 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-methylsulfonylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64999930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).