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

C8H15NO4S — CID 104549772

IUPAC2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(CO)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H15NO4S/c1-6(5-10)4-9-7(11)8(2,3)14(9,12)13/h6,10H,4-5H2,1-3H3
InChIKeyQJNZISBEAZMXQE-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.43
Rot. Bonds3

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

2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 104549772) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID104549772
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(CO)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H15NO4S/c1-6(5-10)4-9-7(11)8(2,3)14(9,12)13/h6,10H,4-5H2,1-3H3
InChIKeyQJNZISBEAZMXQE-UHFFFAOYSA-N
XLogP-0.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-Difluoro-3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 106172592
1-[3-(Hydroxymethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
CID 65993037
1-[3-(Hydroxymethyl)azetidin-1-yl]-3-methylsulfonylpropan-1-one
CID 65993094
1-[3-(Hydroxymethyl)azetidin-1-yl]-2-methylsulfonylethanone
CID 65993255
3-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid
CID 79874267
2-(2-Hydroxyethyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886077
2-(4-Hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886167
2-(3-Hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887303
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
2-(2,3-Dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 82850588
2-(3-Hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104318547

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 104549772) is 2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC(CO)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is QJNZISBEAZMXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6(5-10)4-9-7(11)8(2,3)14(9,12)13/h6,10H,4-5H2,1-3H3.
What are the key properties of 2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 221.28 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 104549772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).