(1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid

C8H10O6S — CID 139060519

IUPAC(1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CS(=O)(=O)C[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/C8H10O6S/c9-7(10)5-3-1-15(13,14)2-4(3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5+,6-
InChIKeyJCCXNRLFXCOWNG-GUCUJZIJSA-N
MW234.23 g/mol
LogP-0.94
Rot. Bonds2

About (1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid

(1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid (PubChem CID 139060519) has the molecular formula C8H10O6S and a molecular weight of 234.23 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
PubChem CID139060519
Molecular FormulaC8H10O6S
Molecular Weight234.23 g/mol
Exact Mass234.02
IUPAC Name(1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CS(=O)(=O)C[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/C8H10O6S/c9-7(10)5-3-1-15(13,14)2-4(3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5+,6-
InChIKeyJCCXNRLFXCOWNG-GUCUJZIJSA-N
XLogP-0.94
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-Thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 90739456
3-Thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid 3,3-dioxide
CID 139060518
3-(1,1-Dioxothiolan-3-yl)-4-fluorobutanoic acid
CID 115034359
dimethyl (1S,5R,6S,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 337655
2,2'-(1,1-Dioxidotetrahydrothiophene-3,4-diyl)diacetic acid
CID 3786656
Dimethyl 3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 3890435
(1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 10082748
dimethyl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10355335
dimethyl (1R,5S,6R,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 12914640
2-[(3R,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
CID 1398079
2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
CID 1398080
(1R,4S)-3,3-dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 3035237

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
The IUPAC name of (1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid (CID 139060519) is (1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid.
What is the SMILES notation for (1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
The canonical SMILES for (1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid is O=C(O)[C@@H]1[C@H]2CS(=O)(=O)C[C@H]2[C@@H]1C(=O)O.
What is the InChIKey of (1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
The InChIKey is JCCXNRLFXCOWNG-GUCUJZIJSA-N. The full InChI is InChI=1S/C8H10O6S/c9-7(10)5-3-1-15(13,14)2-4(3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5+,6-.
What are the key properties of (1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
(1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid has a molecular weight of 234.23 g/mol, XLogP of -0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid is sourced from PubChem (CID 139060519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).