3-methyl-1-methylsulfonylazetidine-3-carbonitrile

C6H10N2O2S — CID 130611930

IUPAC3-methyl-1-methylsulfonylazetidine-3-carbonitrile
SMILESCC1(C#N)CN(S(C)(=O)=O)C1
InChIInChI=1S/C6H10N2O2S/c1-6(3-7)4-8(5-6)11(2,9)10/h4-5H2,1-2H3
InChIKeyAAFCFOJCABJMSP-UHFFFAOYSA-N
MW174.22 g/mol
LogP-0.21
Rot. Bonds1

About 3-methyl-1-methylsulfonylazetidine-3-carbonitrile

3-methyl-1-methylsulfonylazetidine-3-carbonitrile (PubChem CID 130611930) has the molecular formula C6H10N2O2S and a molecular weight of 174.22 g/mol. Its IUPAC name is 3-methyl-1-methylsulfonylazetidine-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-methylsulfonylazetidine-3-carbonitrile
PubChem CID130611930
Molecular FormulaC6H10N2O2S
Molecular Weight174.22 g/mol
Exact Mass174.05
IUPAC Name3-methyl-1-methylsulfonylazetidine-3-carbonitrile
SMILESCC1(C#N)CN(S(C)(=O)=O)C1
InChIInChI=1S/C6H10N2O2S/c1-6(3-7)4-8(5-6)11(2,9)10/h4-5H2,1-2H3
InChIKeyAAFCFOJCABJMSP-UHFFFAOYSA-N
XLogP-0.21
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfonylazetidine-3-carbonitrile?
The IUPAC name of 3-methyl-1-methylsulfonylazetidine-3-carbonitrile (CID 130611930) is 3-methyl-1-methylsulfonylazetidine-3-carbonitrile.
What is the SMILES notation for 3-methyl-1-methylsulfonylazetidine-3-carbonitrile?
The canonical SMILES for 3-methyl-1-methylsulfonylazetidine-3-carbonitrile is CC1(C#N)CN(S(C)(=O)=O)C1.
What is the InChIKey of 3-methyl-1-methylsulfonylazetidine-3-carbonitrile?
The InChIKey is AAFCFOJCABJMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S/c1-6(3-7)4-8(5-6)11(2,9)10/h4-5H2,1-2H3.
What are the key properties of 3-methyl-1-methylsulfonylazetidine-3-carbonitrile?
3-methyl-1-methylsulfonylazetidine-3-carbonitrile has a molecular weight of 174.22 g/mol, XLogP of -0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfonylazetidine-3-carbonitrile is sourced from PubChem (CID 130611930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).