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

C8H14O5S — CID 79426085

IUPAC2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C8H14O5S/c1-8(2,7(10)11)5-3-14(12,13)4-6(5)9/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyCSFPTQPCXLQXKN-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.50
Rot. Bonds2

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

2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanoic acid (PubChem CID 79426085) 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)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
PubChem CID79426085
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C8H14O5S/c1-8(2,7(10)11)5-3-14(12,13)4-6(5)9/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyCSFPTQPCXLQXKN-UHFFFAOYSA-N
XLogP-0.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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)-2-methylpropanoic acid?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanoic acid (CID 79426085) is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanoic acid?
The InChIKey is CSFPTQPCXLQXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-8(2,7(10)11)5-3-14(12,13)4-6(5)9/h5-6,9H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanoic acid?
2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanoic acid has a molecular weight of 222.26 g/mol, XLogP of -0.50, 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)-2-methylpropanoic acid is sourced from PubChem (CID 79426085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).