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

C9H17NO4S — CID 104550653

IUPAC2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(C)(CO)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-8(2,6-11)5-10-7(12)9(3,4)15(10,13)14/h11H,5-6H2,1-4H3
InChIKeyWVWAQSXZMDWUDR-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.04
Rot. Bonds3

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

2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 104550653) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID104550653
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(C)(CO)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-8(2,6-11)5-10-7(12)9(3,4)15(10,13)14/h11H,5-6H2,1-4H3
InChIKeyWVWAQSXZMDWUDR-UHFFFAOYSA-N
XLogP-0.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 104550653) is 2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC(C)(CO)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is WVWAQSXZMDWUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-8(2,6-11)5-10-7(12)9(3,4)15(10,13)14/h11H,5-6H2,1-4H3.
What are the key properties of 2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 235.30 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 104550653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).