3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile

C11H10N2O3S — CID 79875276

IUPAC3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
SMILESCC1(C)C(=O)N(c2cccc(C#N)c2)S1(=O)=O
InChIInChI=1S/C11H10N2O3S/c1-11(2)10(14)13(17(11,15)16)9-5-3-4-8(6-9)7-12/h3-6H,1-2H3
InChIKeyWFFGAWSZCULTEK-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.01
Rot. Bonds1

About 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile

3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile (PubChem CID 79875276) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
PubChem CID79875276
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
SMILESCC1(C)C(=O)N(c2cccc(C#N)c2)S1(=O)=O
InChIInChI=1S/C11H10N2O3S/c1-11(2)10(14)13(17(11,15)16)9-5-3-4-8(6-9)7-12/h3-6H,1-2H3
InChIKeyWFFGAWSZCULTEK-UHFFFAOYSA-N
XLogP1.01
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile
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3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile
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3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
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3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile
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3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 102816849
3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile
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3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 112597673
3-(5-methyl-2-oxo-1H-imidazol-3-yl)benzonitrile
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3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
CID 60790770
3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile
CID 102665719

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile?
The IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile (CID 79875276) is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile.
What is the SMILES notation for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile?
The canonical SMILES for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile is CC1(C)C(=O)N(c2cccc(C#N)c2)S1(=O)=O.
What is the InChIKey of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile?
The InChIKey is WFFGAWSZCULTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-11(2)10(14)13(17(11,15)16)9-5-3-4-8(6-9)7-12/h3-6H,1-2H3.
What are the key properties of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile?
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile has a molecular weight of 250.28 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile is sourced from PubChem (CID 79875276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).