2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C8H15NO4S — CID 115681818

IUPAC2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(C)(O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H15NO4S/c1-7(2,11)5-9-6(10)8(3,4)14(9,12)13/h11H,5H2,1-4H3
InChIKeyLTFCBAMZKNNXDW-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.29
Rot. Bonds2

About 2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 115681818) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID115681818
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(C)(O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H15NO4S/c1-7(2,11)5-9-6(10)8(3,4)14(9,12)13/h11H,5H2,1-4H3
InChIKeyLTFCBAMZKNNXDW-UHFFFAOYSA-N
XLogP-0.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid
CID 79875266
2-(3-Fluoro-2-hydroxypropyl)-4,4-dimethyl-1lambda6,2-thiazetidine-1,1,3-trione
CID 165600805
1-(3-Hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylethanone
CID 65919847
1-(3-Hydroxy-3-methylazetidin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 65920062
1-(3-Hydroxy-3-methylazetidin-1-yl)-3-methylsulfonylpropan-1-one
CID 65920710
2-(2-Hydroxyethyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886077
2-(3-Hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886078
2-(2-Hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887392
2-(3-Hydroxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 80076653
1-(3-Hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one
CID 104520490
2-(2-Hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549815
2-(2-Ethyl-2-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549853

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 115681818) is 2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC(C)(O)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is LTFCBAMZKNNXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-7(2,11)5-9-6(10)8(3,4)14(9,12)13/h11H,5H2,1-4H3.
What are the key properties of 2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 221.28 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 115681818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).