1-(4-bromophenyl)-2-mercapto-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole 5,5-dioxide|1-(4-bromophenyl)-2-sulfanyl-1H,3aH,4H,6H,6aH-5λ<sup>6</sup>,1,3-[1λ<sup>6</sup>]thieno[3,4-d]imidazole-5,5-...

General Information

Structure

Molecular Formula

C₁₁H₁₁BrN₂O₂S₂

Molecular Mass

347.25124

Exact Mass

345.9445316

Charge

InChI

InChI=1S/C11H11BrN2O2S2/c12-7-1-3-8(4-2-7)14-10-6-18(15,16)5-9(10)13-11(14)17/h1-4,9-10H,5-6H2,(H,13,17)

InChIKey

WPOMZPKAPJRDOQ-UHFFFAOYSA-N

Canonic Smiles

SC1=NC2C(N1c1ccc(cc1)Br)CS(=O)(=O)C2

Isomeric Smiles

S1(=O)(=O)CC2N(C(=NC2C1)S)c1ccc(cc1)Br

Calculated Properties

JChem

Acid pKa

6.4697275

H Acceptors

H Donor

LogD (pH = 5.5)

1.940518

LogD (pH = 7.4)

1.2165537

Log P

1.9822565

Molar Refractivity

75.9739

Polarizability

30.101278

Polar Surface Area

49.74

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1-(4-bromophenyl)-2-mercapto-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole 5,5-dioxide

IUPAC Traditional name

1-(4-bromophenyl)-2-sulfanyl-3aH,4H,6H,6aH-5λ⁶,1,3-[1λ⁶]thieno[3,4-d]imidazole-5,5-dione

IUPAC name

1-(4-bromophenyl)-2-sulfanyl-1H,3aH,4H,6H,6aH-5λ⁶,1,3-[1λ⁶]thieno[3,4-d]imidazole-5,5-dione

Names and Identifiers

Registration numbers

PubChem CID

14173713

PubChem SID

162216433

Registration numbers

Properties

No Data Available

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Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:122080