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

C9H17NO4S — CID 79886078

IUPAC2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(C)(O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-8(2,12)5-6-10-7(11)9(3,4)15(10,13)14/h12H,5-6H2,1-4H3
InChIKeyRMAMDHBEYBDTRM-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.10
Rot. Bonds3

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

2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886078) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886078
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(C)(O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-8(2,12)5-6-10-7(11)9(3,4)15(10,13)14/h12H,5-6H2,1-4H3
InChIKeyRMAMDHBEYBDTRM-UHFFFAOYSA-N
XLogP0.10
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 ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886078) is 2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC(C)(O)CCN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is RMAMDHBEYBDTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-8(2,12)5-6-10-7(11)9(3,4)15(10,13)14/h12H,5-6H2,1-4H3.
What are the key properties of 2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 235.30 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).