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

C9H16O5S — CID 79426128

IUPAC2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C9H16O5S/c1-3-9(2,8(11)12)6-4-15(13,14)5-7(6)10/h6-7,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyACAMWWAZCURLDG-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.11
Rot. Bonds3

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

2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylbutanoic acid (PubChem CID 79426128) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylbutanoic acid
PubChem CID79426128
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C9H16O5S/c1-3-9(2,8(11)12)6-4-15(13,14)5-7(6)10/h6-7,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyACAMWWAZCURLDG-UHFFFAOYSA-N
XLogP-0.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.11
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-methylbutanoic acid?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylbutanoic acid (CID 79426128) is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylbutanoic acid?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylbutanoic acid is CCC(C)(C(=O)O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylbutanoic acid?
The InChIKey is ACAMWWAZCURLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-3-9(2,8(11)12)6-4-15(13,14)5-7(6)10/h6-7,10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylbutanoic acid?
2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylbutanoic acid has a molecular weight of 236.29 g/mol, XLogP of -0.11, 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)-2-methylbutanoic acid is sourced from PubChem (CID 79426128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).