2-(1-ethylsulfonylazetidin-3-yl)acetonitrile

C7H12N2O2S — CID 135147562

IUPAC2-(1-ethylsulfonylazetidin-3-yl)acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)C1
InChIInChI=1S/C7H12N2O2S/c1-2-12(10,11)9-5-7(6-9)3-4-8/h7H,2-3,5-6H2,1H3
InChIKeyKLFRDMGSQKVORW-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.18
Rot. Bonds3

About 2-(1-ethylsulfonylazetidin-3-yl)acetonitrile

2-(1-ethylsulfonylazetidin-3-yl)acetonitrile (PubChem CID 135147562) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-(1-ethylsulfonylazetidin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-ethylsulfonylazetidin-3-yl)acetonitrile
PubChem CID135147562
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name2-(1-ethylsulfonylazetidin-3-yl)acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)C1
InChIInChI=1S/C7H12N2O2S/c1-2-12(10,11)9-5-7(6-9)3-4-8/h7H,2-3,5-6H2,1H3
InChIKeyKLFRDMGSQKVORW-UHFFFAOYSA-N
XLogP0.18
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonylazetidin-3-yl)acetonitrile?
The IUPAC name of 2-(1-ethylsulfonylazetidin-3-yl)acetonitrile (CID 135147562) is 2-(1-ethylsulfonylazetidin-3-yl)acetonitrile.
What is the SMILES notation for 2-(1-ethylsulfonylazetidin-3-yl)acetonitrile?
The canonical SMILES for 2-(1-ethylsulfonylazetidin-3-yl)acetonitrile is CCS(=O)(=O)N1CC(CC#N)C1.
What is the InChIKey of 2-(1-ethylsulfonylazetidin-3-yl)acetonitrile?
The InChIKey is KLFRDMGSQKVORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-2-12(10,11)9-5-7(6-9)3-4-8/h7H,2-3,5-6H2,1H3.
What are the key properties of 2-(1-ethylsulfonylazetidin-3-yl)acetonitrile?
2-(1-ethylsulfonylazetidin-3-yl)acetonitrile has a molecular weight of 188.25 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonylazetidin-3-yl)acetonitrile is sourced from PubChem (CID 135147562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).