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

C10H18O5S — CID 79425546

IUPAC2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H18O5S/c1-6(2)3-7(10(12)13)8-4-16(14,15)5-9(8)11/h6-9,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyXOAKSFZJLUUVCY-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.14
Rot. Bonds4

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

2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid (PubChem CID 79425546) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid
PubChem CID79425546
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H18O5S/c1-6(2)3-7(10(12)13)8-4-16(14,15)5-9(8)11/h6-9,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyXOAKSFZJLUUVCY-UHFFFAOYSA-N
XLogP0.14
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.14
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)-4-methylpentanoic acid?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid (CID 79425546) is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid?
The InChIKey is XOAKSFZJLUUVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-6(2)3-7(10(12)13)8-4-16(14,15)5-9(8)11/h6-9,11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid?
2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid has a molecular weight of 250.32 g/mol, XLogP of 0.14, 4 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)-4-methylpentanoic acid is sourced from PubChem (CID 79425546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).