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

C9H14N2O3S — CID 79874048

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H14N2O3S/c1-5-9(4,6-10)11-7(12)8(2,3)15(11,13)14/h5H2,1-4H3
InChIKeyGJYBTXHDNHKNML-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.63
Rot. Bonds2

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

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile (PubChem CID 79874048) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile
PubChem CID79874048
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H14N2O3S/c1-5-9(4,6-10)11-7(12)8(2,3)15(11,13)14/h5H2,1-4H3
InChIKeyGJYBTXHDNHKNML-UHFFFAOYSA-N
XLogP0.63
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile (CID 79874048) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile is CCC(C)(C#N)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile?
The InChIKey is GJYBTXHDNHKNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-5-9(4,6-10)11-7(12)8(2,3)15(11,13)14/h5H2,1-4H3.
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile has a molecular weight of 230.29 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanenitrile is sourced from PubChem (CID 79874048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).