1-methyl-3-methylsulfonylazetidine-3-carbonitrile

C6H10N2O2S — CID 90456278

IUPAC1-methyl-3-methylsulfonylazetidine-3-carbonitrile
SMILESCN1CC(C#N)(S(C)(=O)=O)C1
InChIInChI=1S/C6H10N2O2S/c1-8-4-6(3-7,5-8)11(2,9)10/h4-5H2,1-2H3
InChIKeyGOTWLWOHJJCZCF-UHFFFAOYSA-N
MW174.22 g/mol
LogP-0.76
Rot. Bonds1

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

1-methyl-3-methylsulfonylazetidine-3-carbonitrile (PubChem CID 90456278) has the molecular formula C6H10N2O2S and a molecular weight of 174.22 g/mol. Its IUPAC name is 1-methyl-3-methylsulfonylazetidine-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-methylsulfonylazetidine-3-carbonitrile
PubChem CID90456278
Molecular FormulaC6H10N2O2S
Molecular Weight174.22 g/mol
Exact Mass174.05
IUPAC Name1-methyl-3-methylsulfonylazetidine-3-carbonitrile
SMILESCN1CC(C#N)(S(C)(=O)=O)C1
InChIInChI=1S/C6H10N2O2S/c1-8-4-6(3-7,5-8)11(2,9)10/h4-5H2,1-2H3
InChIKeyGOTWLWOHJJCZCF-UHFFFAOYSA-N
XLogP-0.76
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfonylazetidine-3-carbonitrile?
The IUPAC name of 1-methyl-3-methylsulfonylazetidine-3-carbonitrile (CID 90456278) is 1-methyl-3-methylsulfonylazetidine-3-carbonitrile.
What is the SMILES notation for 1-methyl-3-methylsulfonylazetidine-3-carbonitrile?
The canonical SMILES for 1-methyl-3-methylsulfonylazetidine-3-carbonitrile is CN1CC(C#N)(S(C)(=O)=O)C1.
What is the InChIKey of 1-methyl-3-methylsulfonylazetidine-3-carbonitrile?
The InChIKey is GOTWLWOHJJCZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S/c1-8-4-6(3-7,5-8)11(2,9)10/h4-5H2,1-2H3.
What are the key properties of 1-methyl-3-methylsulfonylazetidine-3-carbonitrile?
1-methyl-3-methylsulfonylazetidine-3-carbonitrile has a molecular weight of 174.22 g/mol, XLogP of -0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfonylazetidine-3-carbonitrile is sourced from PubChem (CID 90456278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).