2-{[(4-bromophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole
Basic information
- CAS
296273-25-1- Standard SMILES
Brc1ccc(CSc2nc3ccccc3[nH]2)cc1- InChIKey
SSZXTFFESFXOKA-UHFFFAOYSA-N- Molecular formula
- C14H11BrN2S
- Average molar mass
- 319.22 g/mol
- Monoisotopic mass
- 317.98263
Names & identifiers
- Preferred name
- 2-{[(4-bromophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole
- IUPAC
- 2-[(4-bromophenyl)methylsulfanyl]-1H-benzimidazole
- English name
- 2-[(4-bromobenzyl)sulfanyl]-1H-benzimidazole
- Molecular formula
- C14H11BrN2S
- Molecular weight
- 319.22
Names & synonyms
296273-25-12-((4-Bromobenzyl)thio)-1h-benzo[d]imidazole2-{[(4-bromophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole2-[(4-bromophenyl)methylsulfanyl]-1H-benzimidazole1H-Benzimidazole, 2-[[(4-bromophenyl)methyl]thio]-2-[(4-bromobenzyl)sulfanyl]-1H-benzimidazole2-[(4-bromophenyl)methylthio]benzimidazoleSCHEMBL31325547DTXSID10350487HMS5170G09SBB046285STK386434
Show more names
AKOS000275731CCG-110761HS-8512ST060522UPCMLD0ENAT0507-2099:001CS-0270473AI-204/317180392-{[(4-bromophenyl)methyl]sulfanyl}-1H-benzimidazole
Database identifiers
- CAS
296273-25-1- PubChem CID
- 680803
- DTXSID
DTXSID10350487- Nikkaji
- J2.253.923J
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Boiling point
- 501.3 · 501.3±52.0 °C(Predicted)
- Density
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- pka
- 10.71 · 10.71±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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