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

C12H22O5S — CID 79425259

IUPAC2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid
SMILESCCCCC(CC)(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H22O5S/c1-3-5-6-12(4-2,11(14)15)9-7-18(16,17)8-10(9)13/h9-10,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyXAPRCULLBDBAOZ-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.06
Rot. Bonds6

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

2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid (PubChem CID 79425259) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid
PubChem CID79425259
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid
SMILESCCCCC(CC)(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H22O5S/c1-3-5-6-12(4-2,11(14)15)9-7-18(16,17)8-10(9)13/h9-10,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyXAPRCULLBDBAOZ-UHFFFAOYSA-N
XLogP1.06
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid?
The IUPAC name of 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid (CID 79425259) is 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid.
What is the SMILES notation for 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid?
The canonical SMILES for 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid is CCCCC(CC)(C(=O)O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid?
The InChIKey is XAPRCULLBDBAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-3-5-6-12(4-2,11(14)15)9-7-18(16,17)8-10(9)13/h9-10,13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid?
2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid has a molecular weight of 278.37 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid is sourced from PubChem (CID 79425259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).