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

C9H16O4S — CID 79416902

IUPAC2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one
SMILESCCC(=O)C(C)C1CS(=O)(=O)CC1O
InChIInChI=1S/C9H16O4S/c1-3-8(10)6(2)7-4-14(12,13)5-9(7)11/h6-7,9,11H,3-5H2,1-2H3
InChIKeyNFQBXCPJHAKNMC-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.01
Rot. Bonds3

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

2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one (PubChem CID 79416902) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one
PubChem CID79416902
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one
SMILESCCC(=O)C(C)C1CS(=O)(=O)CC1O
InChIInChI=1S/C9H16O4S/c1-3-8(10)6(2)7-4-14(12,13)5-9(7)11/h6-7,9,11H,3-5H2,1-2H3
InChIKeyNFQBXCPJHAKNMC-UHFFFAOYSA-N
XLogP0.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-Hydroxyhexylsulfonylmethyl)heptane-2,6-dione
CID 89105132
2-(1,1-Dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid
CID 54957712
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one
CID 79416681
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)-4-propylcyclohexan-1-one
CID 79416692
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)-4-methylcyclohexan-1-one
CID 79416775
1-Cyclopropyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)ethanone
CID 79416899
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)-4-propan-2-ylcyclohexan-1-one
CID 79417431
4-Ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one
CID 79417589
3-(4-Hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentan-2-one
CID 79417878
2-(1,1-Dioxothiolan-3-yl)-4-hydroxypentanoic acid
CID 79418996
2-(1,1-Dioxothiolan-3-yl)-4-hydroxyhexanoic acid
CID 79418997
4-(2-Hydroxybutyl)-1,1-dioxothiolan-3-ol
CID 79423455

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one (CID 79416902) is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one is CCC(=O)C(C)C1CS(=O)(=O)CC1O.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one?
The InChIKey is NFQBXCPJHAKNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-3-8(10)6(2)7-4-14(12,13)5-9(7)11/h6-7,9,11H,3-5H2,1-2H3.
What are the key properties of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one?
2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one has a molecular weight of 220.29 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)pentan-3-one is sourced from PubChem (CID 79416902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).