1-methylsulfonylazetidine-3-carbonitrile

C5H8N2O2S — CID 126855060

IUPAC1-methylsulfonylazetidine-3-carbonitrile
SMILESCS(=O)(=O)N1CC(C#N)C1
InChIInChI=1S/C5H8N2O2S/c1-10(8,9)7-3-5(2-6)4-7/h5H,3-4H2,1H3
InChIKeySDZKRAPDEPOBAZ-UHFFFAOYSA-N
MW160.20 g/mol
LogP-0.60
Rot. Bonds1

About 1-methylsulfonylazetidine-3-carbonitrile

1-methylsulfonylazetidine-3-carbonitrile (PubChem CID 126855060) has the molecular formula C5H8N2O2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 1-methylsulfonylazetidine-3-carbonitrile.

Molecular Properties

Compound Name1-methylsulfonylazetidine-3-carbonitrile
PubChem CID126855060
Molecular FormulaC5H8N2O2S
Molecular Weight160.20 g/mol
Exact Mass160.03
IUPAC Name1-methylsulfonylazetidine-3-carbonitrile
SMILESCS(=O)(=O)N1CC(C#N)C1
InChIInChI=1S/C5H8N2O2S/c1-10(8,9)7-3-5(2-6)4-7/h5H,3-4H2,1H3
InChIKeySDZKRAPDEPOBAZ-UHFFFAOYSA-N
XLogP-0.60
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylazetidine-3-carbonitrile?
The IUPAC name of 1-methylsulfonylazetidine-3-carbonitrile (CID 126855060) is 1-methylsulfonylazetidine-3-carbonitrile.
What is the SMILES notation for 1-methylsulfonylazetidine-3-carbonitrile?
The canonical SMILES for 1-methylsulfonylazetidine-3-carbonitrile is CS(=O)(=O)N1CC(C#N)C1.
What is the InChIKey of 1-methylsulfonylazetidine-3-carbonitrile?
The InChIKey is SDZKRAPDEPOBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2S/c1-10(8,9)7-3-5(2-6)4-7/h5H,3-4H2,1H3.
What are the key properties of 1-methylsulfonylazetidine-3-carbonitrile?
1-methylsulfonylazetidine-3-carbonitrile has a molecular weight of 160.20 g/mol, XLogP of -0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylazetidine-3-carbonitrile is sourced from PubChem (CID 126855060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).