6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid

C8H12O4S — CID 62389917

IUPAC6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCS(=O)(=O)CC2
InChIInChI=1S/C8H12O4S/c9-7(10)6-5-8(6)1-3-13(11,12)4-2-8/h6H,1-5H2,(H,9,10)
InChIKeyLDKARROWWIBGLE-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.29
Rot. Bonds1

About 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid

6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid (PubChem CID 62389917) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid
PubChem CID62389917
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCS(=O)(=O)CC2
InChIInChI=1S/C8H12O4S/c9-7(10)6-5-8(6)1-3-13(11,12)4-2-8/h6H,1-5H2,(H,9,10)
InChIKeyLDKARROWWIBGLE-UHFFFAOYSA-N
XLogP0.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid (CID 62389917) is 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCS(=O)(=O)CC2.
What is the InChIKey of 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is LDKARROWWIBGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c9-7(10)6-5-8(6)1-3-13(11,12)4-2-8/h6H,1-5H2,(H,9,10).
What are the key properties of 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid?
6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 204.25 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 62389917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).