7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid

C9H10Br2O5S — CID 71623194

IUPAC7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
SMILESCC1(C)C(C(=O)O)C2C(=O)C(Br)(Br)C2S1(=O)=O
InChIInChI=1S/C9H10Br2O5S/c1-8(2)4(7(13)14)3-5(12)9(10,11)6(3)17(8,15)16/h3-4,6H,1-2H3,(H,13,14)
InChIKeyWCGXPOWEYDTFPA-UHFFFAOYSA-N
MW390.05 g/mol
LogP0.95
Rot. Bonds1

About 7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid

7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid (PubChem CID 71623194) has the molecular formula C9H10Br2O5S and a molecular weight of 390.05 g/mol. Its IUPAC name is 7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid.

Molecular Properties

Compound Name7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
PubChem CID71623194
Molecular FormulaC9H10Br2O5S
Molecular Weight390.05 g/mol
Exact Mass387.86
IUPAC Name7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
SMILESCC1(C)C(C(=O)O)C2C(=O)C(Br)(Br)C2S1(=O)=O
InChIInChI=1S/C9H10Br2O5S/c1-8(2)4(7(13)14)3-5(12)9(10,11)6(3)17(8,15)16/h3-4,6H,1-2H3,(H,13,14)
InChIKeyWCGXPOWEYDTFPA-UHFFFAOYSA-N
XLogP0.95
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.05
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Methyl 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate
CID 45357999
(1R,4S)-3,3-dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 3035237
3,3-Dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 18541919
(1R,4S,5S)-3,3-dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 29920170
(1R,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 29920175
7,7-Dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 71623136
3,3-Dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylate
CID 74600399
(1S,4S,5S)-3,3-dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 93077185
(1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 93077187

Frequently Asked Questions

What is the IUPAC name of 7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The IUPAC name of 7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid (CID 71623194) is 7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid.
What is the SMILES notation for 7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The canonical SMILES for 7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid is CC1(C)C(C(=O)O)C2C(=O)C(Br)(Br)C2S1(=O)=O.
What is the InChIKey of 7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The InChIKey is WCGXPOWEYDTFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O5S/c1-8(2)4(7(13)14)3-5(12)9(10,11)6(3)17(8,15)16/h3-4,6H,1-2H3,(H,13,14).
What are the key properties of 7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid has a molecular weight of 390.05 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dibromo-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid is sourced from PubChem (CID 71623194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).