(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid

C6H8O4S — CID 135392542

IUPAC(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1[C@H]2CS(=O)(=O)C[C@@H]12
InChIInChI=1S/C6H8O4S/c7-6(8)5-3-1-11(9,10)2-4(3)5/h3-5H,1-2H2,(H,7,8)/t3-,4+,5?
InChIKeyIUZPVUZQTFUBDQ-NGQZWQHPSA-N
MW176.19 g/mol
LogP-0.64
Rot. Bonds1

About (1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid

(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 135392542) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is (1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID135392542
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1[C@H]2CS(=O)(=O)C[C@@H]12
InChIInChI=1S/C6H8O4S/c7-6(8)5-3-1-11(9,10)2-4(3)5/h3-5H,1-2H2,(H,7,8)/t3-,4+,5?
InChIKeyIUZPVUZQTFUBDQ-NGQZWQHPSA-N
XLogP-0.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid (CID 135392542) is (1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1[C@H]2CS(=O)(=O)C[C@@H]12.
What is the InChIKey of (1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is IUZPVUZQTFUBDQ-NGQZWQHPSA-N. The full InChI is InChI=1S/C6H8O4S/c7-6(8)5-3-1-11(9,10)2-4(3)5/h3-5H,1-2H2,(H,7,8)/t3-,4+,5?.
What are the key properties of (1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 176.19 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 135392542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).