2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid

C8H14O5S — CID 79425660

IUPAC2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C8H14O5S/c1-2-5(8(10)11)6-3-14(12,13)4-7(6)9/h5-7,9H,2-4H2,1H3,(H,10,11)
InChIKeyBEBWYHOLHWFGRV-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.50
Rot. Bonds3

About 2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid

2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid (PubChem CID 79425660) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid
PubChem CID79425660
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C8H14O5S/c1-2-5(8(10)11)6-3-14(12,13)4-7(6)9/h5-7,9H,2-4H2,1H3,(H,10,11)
InChIKeyBEBWYHOLHWFGRV-UHFFFAOYSA-N
XLogP-0.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid (CID 79425660) is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid is CCC(C(=O)O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid?
The InChIKey is BEBWYHOLHWFGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-2-5(8(10)11)6-3-14(12,13)4-7(6)9/h5-7,9H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid?
2-(4-hydroxy-1,1-dioxothiolan-3-yl)butanoic acid has a molecular weight of 222.26 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 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)butanoic acid is sourced from PubChem (CID 79425660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).