2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C10H19NO4S — CID 104550564

IUPAC2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCC(CCO)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H19NO4S/c1-4-8(5-6-12)7-11-9(13)10(2,3)16(11,14)15/h8,12H,4-7H2,1-3H3
InChIKeyFJPUGDLGJGDLJN-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.35
Rot. Bonds5

About 2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 104550564) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID104550564
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCC(CCO)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H19NO4S/c1-4-8(5-6-12)7-11-9(13)10(2,3)16(11,14)15/h8,12H,4-7H2,1-3H3
InChIKeyFJPUGDLGJGDLJN-UHFFFAOYSA-N
XLogP0.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

2-(4-Hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886167
2-(5-Hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887391
3-[(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid
CID 81072840
2-(1-Hydroxy-4-methylpentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549239
2-(3-Hydroxy-2-methylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549772
2-[[2-(Hydroxymethyl)cyclopentyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550160
2-[(3-Hydroxycyclobutyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550262
2-(4-Hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550297
2-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550460
2-(1-Hydroxy-3-methylbutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550496
2-(5-Hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550531
2-[(3-Hydroxycyclopentyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 106131219

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 104550564) is 2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CCC(CCO)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is FJPUGDLGJGDLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-4-8(5-6-12)7-11-9(13)10(2,3)16(11,14)15/h8,12H,4-7H2,1-3H3.
What are the key properties of 2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 249.33 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 104550564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).