2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C9H17NO4S — CID 79887391

IUPAC2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCCCO)S1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-9(2)8(12)10(15(9,13)14)6-4-3-5-7-11/h11H,3-7H2,1-2H3
InChIKeyZBYWZYSSFPPJGU-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.10
Rot. Bonds5

About 2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79887391) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79887391
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCCCO)S1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-9(2)8(12)10(15(9,13)14)6-4-3-5-7-11/h11H,3-7H2,1-2H3
InChIKeyZBYWZYSSFPPJGU-UHFFFAOYSA-N
XLogP0.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-Hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886167
2-[(1S,2S)-2-hydroxycyclopentyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 102735217
2-(4-Hydroxy-2-methylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550297
2-(5-Hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550531
2-(2-Ethyl-4-hydroxybutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550564
2-(3-Hydroxy-2,2-dimethylpropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550653
2-(4-Hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550794
2-(4-Hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 106131431
2-(4-Hydroxy-2,2-dimethylbutyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 106146007
2-(5-Hydroxy-2,2-dimethylpentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 106146205
2-(5-Hydroxy-4-methylpentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 106159333
N-(5-hydroxypentyl)-N,2-dimethyl-2-methylsulfonylpropanamide
CID 107202909

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79887391) is 2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CCCCCO)S1(=O)=O.
What is the InChIKey of 2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is ZBYWZYSSFPPJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-9(2)8(12)10(15(9,13)14)6-4-3-5-7-11/h11H,3-7H2,1-2H3.
What are the key properties of 2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 235.30 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxypentyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79887391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).