3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one

C10H18O4S — CID 79417878

IUPAC3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one
SMILESCC(=O)C(C(C)C)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H18O4S/c1-6(2)10(7(3)11)8-4-15(13,14)5-9(8)12/h6,8-10,12H,4-5H2,1-3H3
InChIKeyQJMUHCWAZXMZLC-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.25
Rot. Bonds3

About 3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one

3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one (PubChem CID 79417878) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one.

Molecular Properties

Compound Name3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one
PubChem CID79417878
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one
SMILESCC(=O)C(C(C)C)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H18O4S/c1-6(2)10(7(3)11)8-4-15(13,14)5-9(8)12/h6,8-10,12H,4-5H2,1-3H3
InChIKeyQJMUHCWAZXMZLC-UHFFFAOYSA-N
XLogP0.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid
CID 54957712
3-(1,1-Dioxothiolan-3-yl)butan-2-ol
CID 61749384
3-(1,1-Dioxothiolan-3-yl)pentan-2-ol
CID 61750904
3-(1,1-Dioxothiolan-3-yl)-4-methylpentan-2-ol
CID 62913879
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one
CID 79416902
2-(1,1-Dioxothiolan-3-yl)-4-hydroxypentanoic acid
CID 79418996
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)propanoic acid
CID 79419231
4-(2-Hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol
CID 79422956
4-(2-Hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol
CID 79423970
4-(3-Hydroxybutan-2-yl)-1,1-dioxothiolan-3-ol
CID 79424724
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid
CID 79425469
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid
CID 79425546

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one?
The IUPAC name of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one (CID 79417878) is 3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one.
What is the SMILES notation for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one?
The canonical SMILES for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one is CC(=O)C(C(C)C)C1CS(=O)(=O)CC1O.
What is the InChIKey of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one?
The InChIKey is QJMUHCWAZXMZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-6(2)10(7(3)11)8-4-15(13,14)5-9(8)12/h6,8-10,12H,4-5H2,1-3H3.
What are the key properties of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one?
3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one has a molecular weight of 234.32 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one is sourced from PubChem (CID 79417878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).