5-CHLORO-1-(2-METHOXYETHYL)-1H-BENZIMIDAZOLE-2-THIOL
- Iupac Name：6-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
- CAS No.: 796084-53-2
- Molecular Weight：242.721
- Modify Date.: 2022-11-24 05:42
1. Names and Identifiers
- 1.1 Name
- 5-CHLORO-1-(2-METHOXYETHYL)-1H-BENZIMIDAZOLE-2-THIOL
- 1.2 Synonyms
2H-Benzimidazole-2-thione, 5-chloro-1,3-dihydro-1-(2-methoxyethyl)- 5-Chloro-1-(2-methoxyethyl)-1H-1,3-benzodiazole-2-thiol 6-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
- 1.3 CAS No.
- 796084-53-2
- 1.4 CID
- 4961659
- 1.5 Molecular Formula
- C10H11ClN2OS (isomer)
- 1.6 Inchi
- InChI=1S/C10H11ClN2OS/c1-14-5-4-13-9-3-2-7(11)6-8(9)12-10(13)15/h2-3,6H,4-5H2,1H3,(H,12,15)
- 1.7 InChIkey
- CDZARKBHQKMWFV-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- COCCN1C2=C(C=C(C=C2)Cl)NC1=S
- 1.9 Isomers Smiles
- COCCN1C2=C(C=C(C=C2)Cl)NC1=S
2. Properties
- 2.1 Density
- 1.4±0.1 g/cm3 (Predicted)
- 2.1 Boiling point
- 350.0±52.0 °C at 760 mmHg (Predicted)
- 2.1 Refractive index
- 1.665 (Predicted)
- 2.1 Flash Point
- 165.5±30.7 °C (Predicted)
- 2.1 PSA
- 56.6
- 2.1 logP
- 2.50 (Predicted)
3. Computational chemical data
- Molecular Weight: 242.721g/mol
- Molecular Formula: C10H11ClN2OS
- Compound Is Canonicalized: True
- XLogP3-AA: 1.8
- Exact Mass: 242.0280618
- Monoisotopic Mass: 242.0280618
- Complexity: 252
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 56.6
- Heavy Atom Count: 15
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBzIABEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgYQAAAACArhkCYzwIPABACEACRCQACCAAAhBwkIiAAIdoiKYCLBk5GVIAhokALYyCcQAAAAAABAAAIAACAAAIAABAAAQAAAAAAAAA==
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