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

C10H19NO4S — CID 106146007

IUPAC2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(C)(CCO)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H19NO4S/c1-9(2,5-6-12)7-11-8(13)10(3,4)16(11,14)15/h12H,5-7H2,1-4H3
InChIKeyVBFMODBMAZXKEI-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.35
Rot. Bonds4

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

2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 106146007) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID106146007
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(C)(CCO)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H19NO4S/c1-9(2,5-6-12)7-11-8(13)10(3,4)16(11,14)15/h12H,5-7H2,1-4H3
InChIKeyVBFMODBMAZXKEI-UHFFFAOYSA-N
XLogP0.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 106146007) is 2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC(C)(CCO)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is VBFMODBMAZXKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-9(2,5-6-12)7-11-8(13)10(3,4)16(11,14)15/h12H,5-7H2,1-4H3.
What are the key properties of 2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 249.33 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 106146007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).