2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid

C7H10O4S — CID 155820837

IUPAC2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)S1(=O)=O
InChIInChI=1S/C7H10O4S/c8-7(9)6-4-1-2-5(3-4)12(6,10)11/h4-6H,1-3H2,(H,8,9)
InChIKeyQQGDRYWKBOQSRZ-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.04
Rot. Bonds1

About 2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid

2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 155820837) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID155820837
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)S1(=O)=O
InChIInChI=1S/C7H10O4S/c8-7(9)6-4-1-2-5(3-4)12(6,10)11/h4-6H,1-3H2,(H,8,9)
InChIKeyQQGDRYWKBOQSRZ-UHFFFAOYSA-N
XLogP0.04
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 ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of 2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid (CID 155820837) is 2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for 2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for 2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid is O=C(O)C1C2CCC(C2)S1(=O)=O.
What is the InChIKey of 2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is QQGDRYWKBOQSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c8-7(9)6-4-1-2-5(3-4)12(6,10)11/h4-6H,1-3H2,(H,8,9).
What are the key properties of 2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid?
2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 190.22 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-2λ6-thiabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 155820837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).