2-(azetidin-3-ylmethylsulfonyl)propanenitrile

C7H12N2O2S — CID 81196503

IUPAC2-(azetidin-3-ylmethylsulfonyl)propanenitrile
SMILESCC(C#N)S(=O)(=O)CC1CNC1
InChIInChI=1S/C7H12N2O2S/c1-6(2-8)12(10,11)5-7-3-9-4-7/h6-7,9H,3-5H2,1H3
InChIKeyGFWOWTIGGTYLAP-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.47
Rot. Bonds3

About 2-(azetidin-3-ylmethylsulfonyl)propanenitrile

2-(azetidin-3-ylmethylsulfonyl)propanenitrile (PubChem CID 81196503) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethylsulfonyl)propanenitrile.

Molecular Properties

Compound Name2-(azetidin-3-ylmethylsulfonyl)propanenitrile
PubChem CID81196503
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name2-(azetidin-3-ylmethylsulfonyl)propanenitrile
SMILESCC(C#N)S(=O)(=O)CC1CNC1
InChIInChI=1S/C7H12N2O2S/c1-6(2-8)12(10,11)5-7-3-9-4-7/h6-7,9H,3-5H2,1H3
InChIKeyGFWOWTIGGTYLAP-UHFFFAOYSA-N
XLogP-0.47
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methoxypropan-2-ylsulfonylmethyl)azetidine
CID 81197813
2-(azetidin-3-ylmethylsulfonyl)-N-(methylcarbamoyl)propanamide
CID 81198095
3-[[propan-2-yl(sulfamoyl)amino]methyl]azetidine
CID 163274827
1-(azetidin-3-yl)-N,N-diethylmethanesulfonamide
CID 115024927
2-(3-aminopropylsulfonyl)propanenitrile
CID 81187233
3-(2,2-difluoroethylsulfonylmethyl)azetidine
CID 81196505
1-cyano-N-cyclopropyl-N-(piperidin-4-ylmethyl)ethanesulfonamide
CID 79717240
2-(azetidin-3-ylmethylsulfanyl)butanenitrile
CID 66290755
2-(azetidin-3-yl)acetonitrile;dihydrochloride
CID 162299627
3-(cyclopropylmethylsulfonyl)butan-1-amine
CID 81195570
2-(azetidin-3-ylmethylsulfonyl)-N-(1-methoxypropan-2-yl)acetamide
CID 81196178
3-(2-propoxyethylsulfonylmethyl)azetidine
CID 106460079

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylmethylsulfonyl)propanenitrile?
The IUPAC name of 2-(azetidin-3-ylmethylsulfonyl)propanenitrile (CID 81196503) is 2-(azetidin-3-ylmethylsulfonyl)propanenitrile.
What is the SMILES notation for 2-(azetidin-3-ylmethylsulfonyl)propanenitrile?
The canonical SMILES for 2-(azetidin-3-ylmethylsulfonyl)propanenitrile is CC(C#N)S(=O)(=O)CC1CNC1.
What is the InChIKey of 2-(azetidin-3-ylmethylsulfonyl)propanenitrile?
The InChIKey is GFWOWTIGGTYLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-6(2-8)12(10,11)5-7-3-9-4-7/h6-7,9H,3-5H2,1H3.
What are the key properties of 2-(azetidin-3-ylmethylsulfonyl)propanenitrile?
2-(azetidin-3-ylmethylsulfonyl)propanenitrile has a molecular weight of 188.25 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethylsulfonyl)propanenitrile is sourced from PubChem (CID 81196503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).