2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile

C8H14N2OS — CID 167126050

IUPAC2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile
SMILESCCS(=O)N1CC(C)(CC#N)C1
InChIInChI=1S/C8H14N2OS/c1-3-12(11)10-6-8(2,7-10)4-5-9/h3-4,6-7H2,1-2H3
InChIKeyLIFRUSVZYOAMLO-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.91
Rot. Bonds3

About 2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile

2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile (PubChem CID 167126050) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile
PubChem CID167126050
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile
SMILESCCS(=O)N1CC(C)(CC#N)C1
InChIInChI=1S/C8H14N2OS/c1-3-12(11)10-6-8(2,7-10)4-5-9/h3-4,6-7H2,1-2H3
InChIKeyLIFRUSVZYOAMLO-UHFFFAOYSA-N
XLogP0.91
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile?
The IUPAC name of 2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile (CID 167126050) is 2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile.
What is the SMILES notation for 2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile?
The canonical SMILES for 2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile is CCS(=O)N1CC(C)(CC#N)C1.
What is the InChIKey of 2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile?
The InChIKey is LIFRUSVZYOAMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-3-12(11)10-6-8(2,7-10)4-5-9/h3-4,6-7H2,1-2H3.
What are the key properties of 2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile?
2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile has a molecular weight of 186.28 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfinyl-3-methylazetidin-3-yl)acetonitrile is sourced from PubChem (CID 167126050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).