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

C11H21NO4S — CID 114168913

IUPAC2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCC(CC)C(O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C11H21NO4S/c1-5-8(6-2)9(13)7-12-10(14)11(3,4)17(12,15)16/h8-9,13H,5-7H2,1-4H3
InChIKeyYWUHBXTZXSVCJZ-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.73
Rot. Bonds5

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

2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 114168913) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID114168913
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCC(CC)C(O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C11H21NO4S/c1-5-8(6-2)9(13)7-12-10(14)11(3,4)17(12,15)16/h8-9,13H,5-7H2,1-4H3
InChIKeyYWUHBXTZXSVCJZ-UHFFFAOYSA-N
XLogP0.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 114168913) is 2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CCC(CC)C(O)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is YWUHBXTZXSVCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-5-8(6-2)9(13)7-12-10(14)11(3,4)17(12,15)16/h8-9,13H,5-7H2,1-4H3.
What are the key properties of 2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 263.36 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 114168913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).