(1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid

C6H8O4S — CID 84655521

IUPAC(1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1[C@H]2CCS(=O)(=O)[C@@H]12
InChIInChI=1S/C6H8O4S/c7-6(8)4-3-1-2-11(9,10)5(3)4/h3-5H,1-2H2,(H,7,8)/t3-,4?,5-/m1/s1
InChIKeyXZQMKUVDQDCZMW-MCZAYYIJSA-N
MW176.19 g/mol
LogP-0.50
Rot. Bonds1

About (1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid

(1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 84655521) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is (1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID84655521
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name(1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1[C@H]2CCS(=O)(=O)[C@@H]12
InChIInChI=1S/C6H8O4S/c7-6(8)4-3-1-2-11(9,10)5(3)4/h3-5H,1-2H2,(H,7,8)/t3-,4?,5-/m1/s1
InChIKeyXZQMKUVDQDCZMW-MCZAYYIJSA-N
XLogP-0.50
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 ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 10082748
(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
(2S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 134081589
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571
3-(2-methylprop-2-enoyl)-1,1-dioxothiolane-2-carboxylic acid
CID 78210178
(1R,2S,6R,7S)-3λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide
CID 131863599
(1R,2S,6R,7S)-tricyclo[5.2.1.02,6]decane-10-carboxylic acid
CID 131113488
(4E)-bicyclo[6.1.0]non-4-ene-9-carboxylic acid
CID 89147518
4-azabicyclo[5.1.0]octane-8-carboxylic acid
CID 82416387
(3aS,4R,7aS)-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-4-ol
CID 15064760
(1S,2R,6R,7R)-9-methyl-3,3-dioxo-3λ6-thia-9-azatricyclo[5.3.0.02,6]decane-8,10-dione
CID 10242915
3,6-dimethylcyclohexane-1,2-dicarboxylic acid
CID 18356822

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid (CID 84655521) is (1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1[C@H]2CCS(=O)(=O)[C@@H]12.
What is the InChIKey of (1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is XZQMKUVDQDCZMW-MCZAYYIJSA-N. The full InChI is InChI=1S/C6H8O4S/c7-6(8)4-3-1-2-11(9,10)5(3)4/h3-5H,1-2H2,(H,7,8)/t3-,4?,5-/m1/s1.
What are the key properties of (1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 176.19 g/mol, XLogP of -0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 84655521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).