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

C9H10Br2O3S — CID 71623136

IUPAC7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
SMILESCC1(C)SC2C(C(=O)C2(Br)Br)C1C(=O)O
InChIInChI=1S/C9H10Br2O3S/c1-8(2)4(7(13)14)3-5(12)9(10,11)6(3)15-8/h3-4,6H,1-2H3,(H,13,14)
InChIKeyAHPHDRUCZCEXIK-UHFFFAOYSA-N
MW358.05 g/mol
LogP2.27
Rot. Bonds1

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

7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid (PubChem CID 71623136) has the molecular formula C9H10Br2O3S and a molecular weight of 358.05 g/mol. Its IUPAC name is 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid.

Molecular Properties

Compound Name7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
PubChem CID71623136
Molecular FormulaC9H10Br2O3S
Molecular Weight358.05 g/mol
Exact Mass355.87
IUPAC Name7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
SMILESCC1(C)SC2C(C(=O)C2(Br)Br)C1C(=O)O
InChIInChI=1S/C9H10Br2O3S/c1-8(2)4(7(13)14)3-5(12)9(10,11)6(3)15-8/h3-4,6H,1-2H3,(H,13,14)
InChIKeyAHPHDRUCZCEXIK-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.05
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
3,3-Dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 124150314
3,3,7-Trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 146350736
(1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 166754876
7,7-Dibromo-3,3-dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 71623194

Frequently Asked Questions

What is the IUPAC name of 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The IUPAC name of 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid (CID 71623136) is 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid.
What is the SMILES notation for 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The canonical SMILES for 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid is CC1(C)SC2C(C(=O)C2(Br)Br)C1C(=O)O.
What is the InChIKey of 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The InChIKey is AHPHDRUCZCEXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O3S/c1-8(2)4(7(13)14)3-5(12)9(10,11)6(3)15-8/h3-4,6H,1-2H3,(H,13,14).
What are the key properties of 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid has a molecular weight of 358.05 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dibromo-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid is sourced from PubChem (CID 71623136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).