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

C9H17NO4S — CID 104550531

IUPAC2-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(CCCO)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-7(5-4-6-11)10-8(12)9(2,3)15(10,13)14/h7,11H,4-6H2,1-3H3
InChIKeyRRAQODYJORBHRW-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.10
Rot. Bonds4

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

2-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 104550531) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID104550531
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(CCCO)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO4S/c1-7(5-4-6-11)10-8(12)9(2,3)15(10,13)14/h7,11H,4-6H2,1-3H3
InChIKeyRRAQODYJORBHRW-UHFFFAOYSA-N
XLogP0.10
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 ≤ 50.10
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
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-Hydroxypropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549196
2-(1-Hydroxy-4-methylpentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549239
2-[(2S)-1-hydroxypropan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550107
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-hydroxypropan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104550428
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-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 104550531) is 2-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC(CCCO)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is RRAQODYJORBHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(5-4-6-11)10-8(12)9(2,3)15(10,13)14/h7,11H,4-6H2,1-3H3.
What are the key properties of 2-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 235.30 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxypentan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 104550531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).