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

C10H19NO5S — CID 114164497

IUPAC2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCOCCC(C)(O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H19NO5S/c1-9(2)8(12)11(17(9,14)15)7-10(3,13)5-6-16-4/h13H,5-7H2,1-4H3
InChIKeyXWXVGNMJCPUJSG-UHFFFAOYSA-N
MW265.33 g/mol
LogP-0.28
Rot. Bonds5

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

2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 114164497) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID114164497
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCOCCC(C)(O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H19NO5S/c1-9(2)8(12)11(17(9,14)15)7-10(3,13)5-6-16-4/h13H,5-7H2,1-4H3
InChIKeyXWXVGNMJCPUJSG-UHFFFAOYSA-N
XLogP-0.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 114164497) is 2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is COCCC(C)(O)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is XWXVGNMJCPUJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-9(2)8(12)11(17(9,14)15)7-10(3,13)5-6-16-4/h13H,5-7H2,1-4H3.
What are the key properties of 2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 265.33 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-methoxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 114164497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).