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

C9H17NO4S — CID 104550297

IUPAC2-(4-hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(CCO)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-7(4-5-11)6-10-8(12)9(2,3)15(10,13)14/h7,11H,4-6H2,1-3H3
InChIKeyIBVFAVINHAVGLW-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.04
Rot. Bonds4

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

2-(4-hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 104550297) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(4-hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(4-hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID104550297
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(4-hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(CCO)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-7(4-5-11)6-10-8(12)9(2,3)15(10,13)14/h7,11H,4-6H2,1-3H3
InChIKeyIBVFAVINHAVGLW-UHFFFAOYSA-N
XLogP-0.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-hydroxy-2-methylbutyl)-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-(3-Hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887303
2-(5-Hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887391
4-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid
CID 80540072
4-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid
CID 81072643
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-(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)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550262
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(4-hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 104550297) is 2-(4-hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(4-hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(4-hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC(CCO)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(4-hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is IBVFAVINHAVGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(4-5-11)6-10-8(12)9(2,3)15(10,13)14/h7,11H,4-6H2,1-3H3.
What are the key properties of 2-(4-hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(4-hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 235.30 g/mol, XLogP of -0.04, 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-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 104550297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).