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

C7H12O5S — CID 79419231

IUPAC2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid
SMILESCC(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C7H12O5S/c1-4(7(9)10)5-2-13(11,12)3-6(5)8/h4-6,8H,2-3H2,1H3,(H,9,10)
InChIKeyVDWPAPGIZNHHIC-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.89
Rot. Bonds2

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

2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid (PubChem CID 79419231) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid
PubChem CID79419231
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid
SMILESCC(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C7H12O5S/c1-4(7(9)10)5-2-13(11,12)3-6(5)8/h4-6,8H,2-3H2,1H3,(H,9,10)
InChIKeyVDWPAPGIZNHHIC-UHFFFAOYSA-N
XLogP-0.89
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-0.89
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)propanoic acid?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid (CID 79419231) is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid is CC(C(=O)O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid?
The InChIKey is VDWPAPGIZNHHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-4(7(9)10)5-2-13(11,12)3-6(5)8/h4-6,8H,2-3H2,1H3,(H,9,10).
What are the key properties of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid?
2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid has a molecular weight of 208.23 g/mol, XLogP of -0.89, 2 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)propanoic acid is sourced from PubChem (CID 79419231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).