2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid

C11H20O5S — CID 79418352

IUPAC2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid
SMILESCC(C)(O)CCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O5S/c1-11(2,14)5-3-9(10(12)13)8-4-6-17(15,16)7-8/h8-9,14H,3-7H2,1-2H3,(H,12,13)
InChIKeyPWCORMJLUXNXEI-UHFFFAOYSA-N
MW264.34 g/mol
LogP0.67
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid

2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid (PubChem CID 79418352) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid
PubChem CID79418352
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid
SMILESCC(C)(O)CCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O5S/c1-11(2,14)5-3-9(10(12)13)8-4-6-17(15,16)7-8/h8-9,14H,3-7H2,1-2H3,(H,12,13)
InChIKeyPWCORMJLUXNXEI-UHFFFAOYSA-N
XLogP0.67
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid (CID 79418352) is 2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid is CC(C)(O)CCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid?
The InChIKey is PWCORMJLUXNXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-11(2,14)5-3-9(10(12)13)8-4-6-17(15,16)7-8/h8-9,14H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid?
2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid has a molecular weight of 264.34 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 79418352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).