2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C9H17NO4S — CID 104550794

IUPAC2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(O)CC(C)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-6(5-7(2)11)10-8(12)9(3,4)15(10,13)14/h6-7,11H,5H2,1-4H3
InChIKeyBBGQKWHEAVSLOB-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.10
Rot. Bonds3

About 2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 104550794) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID104550794
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(O)CC(C)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-6(5-7(2)11)10-8(12)9(3,4)15(10,13)14/h6-7,11H,5H2,1-4H3
InChIKeyBBGQKWHEAVSLOB-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

Analyze 2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one with MolForge

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Related Compounds

2-(4-Hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886167
2-(2-Amino-3-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886843
2-(5-Hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887391
2-(3-Hydroxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 80076653
2-(3-Hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104318547
2-(1-Hydroxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549027
2-(4-Hydroxycyclohexyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549117
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-(3-Hydroxycyclobutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550230
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 104550794) is 2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC(O)CC(C)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is BBGQKWHEAVSLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-6(5-7(2)11)10-8(12)9(3,4)15(10,13)14/h6-7,11H,5H2,1-4H3.
What are the key properties of 2-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(4-hydroxypentan-2-yl)-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-(4-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 104550794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).