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

C10H18O5S — CID 83137356

IUPAC2-(4-hydroxy-1,1-dioxothiolan-3-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H18O5S/c1-10(2,3)8(9(12)13)6-4-16(14,15)5-7(6)11/h6-8,11H,4-5H2,1-3H3,(H,12,13)
InChIKeyDKDIWFJSKTUACX-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.14
Rot. Bonds2

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

2-(4-hydroxy-1,1-dioxothiolan-3-yl)-3,3-dimethylbutanoic acid (PubChem CID 83137356) 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)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-3,3-dimethylbutanoic acid
PubChem CID83137356
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H18O5S/c1-10(2,3)8(9(12)13)6-4-16(14,15)5-7(6)11/h6-8,11H,4-5H2,1-3H3,(H,12,13)
InChIKeyDKDIWFJSKTUACX-UHFFFAOYSA-N
XLogP0.14
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-3,3-dimethylbutanoic acid (CID 83137356) is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-3,3-dimethylbutanoic acid?
The InChIKey is DKDIWFJSKTUACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-10(2,3)8(9(12)13)6-4-16(14,15)5-7(6)11/h6-8,11H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-3,3-dimethylbutanoic acid?
2-(4-hydroxy-1,1-dioxothiolan-3-yl)-3,3-dimethylbutanoic acid has a molecular weight of 250.32 g/mol, XLogP of 0.14, 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)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 83137356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).