5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid

C7H10O4S — CID 146049825

IUPAC5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CC12CC2
InChIInChI=1S/C7H10O4S/c8-6(9)5-3-12(10,11)4-7(5)1-2-7/h5H,1-4H2,(H,8,9)
InChIKeyWVBXOSRUDBSHMK-UHFFFAOYSA-N
MW190.22 g/mol
LogP-0.10
Rot. Bonds1

About 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid

5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid (PubChem CID 146049825) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid.

Molecular Properties

Compound Name5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid
PubChem CID146049825
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CC12CC2
InChIInChI=1S/C7H10O4S/c8-6(9)5-3-12(10,11)4-7(5)1-2-7/h5H,1-4H2,(H,8,9)
InChIKeyWVBXOSRUDBSHMK-UHFFFAOYSA-N
XLogP-0.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-Dioxo-1lambda6-thiolan-3-yl)acetic acid
CID 654641
2-Methyltetrahydrothiophene-2-carboxylic acid 1,1-dioxide
CID 18467934
3,3-Dioxo-3lambda6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 84049165
(1R,5S,6R)-3,3-dioxo-3lambda6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 135392542
6,6-Dioxo-6lambda6-thiaspiro[2.5]octane-1-carboxylic acid
CID 62389917
2,2-Dimethyl-1,1-dioxo-1lambda6-thiolane-3-carboxylic acid
CID 137964721
1-Methanesulfonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 177800026
2-(1,1-Dioxothiolan-3-yl)-4-fluorobutanoic acid
CID 80694793
2-[1-(2-Fluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 80694876
2-[1-(3-Fluoropropylsulfonylmethyl)cyclopropyl]acetic acid
CID 81105933
2-(1,1-Dioxo-1lambda6-thiolan-3-yl)-2-fluoroacetic acid
CID 81357534
2-(4-Fluoro-1,1-dioxothiolan-3-yl)acetic acid
CID 84773875

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid?
The IUPAC name of 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid (CID 146049825) is 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid.
What is the SMILES notation for 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid?
The canonical SMILES for 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid is O=C(O)C1CS(=O)(=O)CC12CC2.
What is the InChIKey of 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid?
The InChIKey is WVBXOSRUDBSHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c8-6(9)5-3-12(10,11)4-7(5)1-2-7/h5H,1-4H2,(H,8,9).
What are the key properties of 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid?
5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid has a molecular weight of 190.22 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-7-carboxylic acid is sourced from PubChem (CID 146049825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).