2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile

C8H14N2O2S — CID 175707743

IUPAC2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile
SMILESCC(C)S(=O)(=O)N1CC(CC#N)C1
InChIInChI=1S/C8H14N2O2S/c1-7(2)13(11,12)10-5-8(6-10)3-4-9/h7-8H,3,5-6H2,1-2H3
InChIKeyKPJFDPOKUBPNBB-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.57
Rot. Bonds3

About 2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile

2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile (PubChem CID 175707743) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile
PubChem CID175707743
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile
SMILESCC(C)S(=O)(=O)N1CC(CC#N)C1
InChIInChI=1S/C8H14N2O2S/c1-7(2)13(11,12)10-5-8(6-10)3-4-9/h7-8H,3,5-6H2,1-2H3
InChIKeyKPJFDPOKUBPNBB-UHFFFAOYSA-N
XLogP0.57
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2,2,2-Trifluoroethylsulfonyl)azetidin-3-yl]acetonitrile
CID 176087670
2-(3-Chloro-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile
CID 57868866
3-Ethyl-1-propan-2-ylsulfonylazetidine
CID 59266024
1-Tert-butylsulfonylazetidine-3-carbonitrile
CID 124098640
1-Ethylsulfonyl-3-methylazetidine-3-carbonitrile
CID 130843003
1-Ethylsulfonylazetidine-3-carbonitrile
CID 131173740
2-(1-Ethylsulfonylazetidin-3-yl)acetonitrile
CID 135147562
2-(1-Ethylsulfonyl-3-methylazetidin-3-yl)acetonitrile
CID 144152041
2-(1-Methylsulfonylazetidin-3-yl)acetonitrile
CID 150081399
2-(1-Ethylsulfonylazetidin-3-yl)propanenitrile
CID 150922940
2-(1-Cyclopropylsulfonylazetidin-3-yl)acetonitrile
CID 153995984
2-(1-Ethylsulfonyl-3-propan-2-ylazetidin-3-yl)acetonitrile
CID 155599177

Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile?
The IUPAC name of 2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile (CID 175707743) is 2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile.
What is the SMILES notation for 2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile?
The canonical SMILES for 2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile is CC(C)S(=O)(=O)N1CC(CC#N)C1.
What is the InChIKey of 2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile?
The InChIKey is KPJFDPOKUBPNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-7(2)13(11,12)10-5-8(6-10)3-4-9/h7-8H,3,5-6H2,1-2H3.
What are the key properties of 2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile?
2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile has a molecular weight of 202.28 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-ylsulfonylazetidin-3-yl)acetonitrile is sourced from PubChem (CID 175707743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).