3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile

C12H11ClN2O3S — CID 102665719

IUPAC3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile
SMILESCC1(C)C(=O)N(Cc2ccc(C#N)cc2Cl)S1(=O)=O
InChIInChI=1S/C12H11ClN2O3S/c1-12(2)11(16)15(19(12,17)18)7-9-4-3-8(6-14)5-10(9)13/h3-5H,7H2,1-2H3
InChIKeyUEKIPEJYMFXPSS-UHFFFAOYSA-N
MW298.75 g/mol
LogP1.66
Rot. Bonds2

About 3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile

3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile (PubChem CID 102665719) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile
PubChem CID102665719
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile
SMILESCC1(C)C(=O)N(Cc2ccc(C#N)cc2Cl)S1(=O)=O
InChIInChI=1S/C12H11ClN2O3S/c1-12(2)11(16)15(19(12,17)18)7-9-4-3-8(6-14)5-10(9)13/h3-5H,7H2,1-2H3
InChIKeyUEKIPEJYMFXPSS-UHFFFAOYSA-N
XLogP1.66
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 102665681
3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile
CID 13192576
3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102669763
3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102665537
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 102669335
3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 102668644
3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
CID 102670451
2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887024
2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104514008
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile (CID 102665719) is 3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile is CC1(C)C(=O)N(Cc2ccc(C#N)cc2Cl)S1(=O)=O.
What is the InChIKey of 3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile?
The InChIKey is UEKIPEJYMFXPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-12(2)11(16)15(19(12,17)18)7-9-4-3-8(6-14)5-10(9)13/h3-5H,7H2,1-2H3.
What are the key properties of 3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile?
3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile has a molecular weight of 298.75 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 102665719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).