Basic information
- CAS
73688-72-9- Standard SMILES
Cc1cc2nc(CS)[nH]c2cc1C- InChIKey
PXPXXPJORACKKN-UHFFFAOYSA-N- Molecular formula
- C10H12N2S
- Average molar mass
- 192.28 g/mol
- Monoisotopic mass
- 192.07211956
Names & identifiers
- Preferred name
- 5,6-Dimethyl-1H-benzimidazole-2-methanethiol
- IUPAC
- (5,6-dimethyl-1H-benzimidazol-2-yl)methanethiol
- English name
- 1H-Benzimidazole-2-methanethiol,5,6-dimethyl-(9CI)
- Molecular formula
- C10H12N2S
- Molecular weight
- 192.28
Names & synonyms
73688-72-9BENZIMIDAZOLE, 5,6-DIMETHYL-2-MERCAPTOMETHYL-1H-Benzimidazole-2-methanethiol, 5,6-dimethyl-KO21ZV454I5,6-Dimethyl-1H-benzimidazole-2-methanethiolNSC-97104DTXSID50223964RefChem:1072211DTXCID801464555,6-Dimethyl-2-mercaptomethylbenzimidazoleBenzimidazole-2-methanethiol, 5,6-dimethyl-MLS000737183
Show more names
5,6-Dimethyl-2-mercaptomethyl-1H-benzimidazole1H-Benzimidazole-2-methanethiol,5,6-dimethyl-(9CI)
NSC97104SMR000528453NSC 97104(5,6-dimethyl-1H-benzimidazol-2-yl)methanethiolUNII-KO21ZV454Icid_52210SCHEMBL9667178CHEMBL1410895
Database identifiers
- CAS
73688-72-9- PubChem CID
- 52210
- DTXSID
DTXSID50223964- ChEMBL
CHEMBL1410895- UNII
- KO21ZV454I
- Nikkaji
- J69.211E
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 29.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Boiling point
- 412.9 · 412.9±33.0 °C(Predicted)
- Density
- 1.216 · 1.216±0.06 g/cm3(Predicted)
- pka
- 8.92 · 8.92±0.10(Predicted)
- FDA UNII
- 21 ZV454I · KO21ZV454I
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
1 records
Compound notes
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