2-[(triphenylmethyl)thio]-1H-benzimidazole
- Iupac Name：2-tritylsulfanyl-1H-benzimidazole
- CAS No.: 137213-71-9
- Molecular Weight：392.5
- Modify Date.: 2022-10-31 20:59
1. Names and Identifiers
- 1.1 Name
- 2-[(triphenylmethyl)thio]-1H-benzimidazole
- 1.2 CAS No.
- 137213-71-9
- 1.3 CID
- 3630087
- 1.4 Molecular Formula
- C26H20N2S (isomer)
- 1.5 Inchi
- InChI=1S/C26H20N2S/c1-4-12-20(13-5-1)26(21-14-6-2-7-15-21,22-16-8-3-9-17-22)29-25-27-23-18-10-11-19-24(23)28-25/h1-19H,(H,27,28)
- 1.6 InChIkey
- WEUYBKXHYJXMND-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC4=NC5=CC=CC=C5N4
- 1.8 Isomers Smiles
- C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC4=NC5=CC=CC=C5N4
2. Properties
- 2.1 PSA
- 53.98000
- 2.1 logP
- 6.64710
3. Computational chemical data
- Molecular Weight: 392.5g/mol
- Molecular Formula: C26H20N2S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 392.13471982
- Monoisotopic Mass: 392.13471982
- Complexity: 459
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 54
- Heavy Atom Count: 29
- 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: AAADceB7AABAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHAQQAAAADAiBXgAx0LbJkAigAyRiZACC0i3hErAJmSAwdJiIaKLgmZGUIAhokAJIyCcQgMAOgAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
5. Realated Product Infomation
![2-[(triphenylmethyl)thio]-1H-benzimidazole structure](http://structimg.guidechem.com/6/18/8900657.png)
![Ethanol,2-[(triphenylmethyl)thio]-](https://structimg.guidechem.com/7/31/306870.png)
![Acetic acid, [(triphenylmethyl)thio]-](https://structimg.guidechem.com/3/39/1285658.png)
![2-(tritylthio)ethanamine,2-[(triphenylmethyl)thio]- Ethanamine](https://structimg.guidechem.com/6/18/311357.png)
![(3S,4E)-3-Hydroxy-7-[(triphenylmethyl)thio]-4-heptenoic acid](https://structimg.guidechem.com/1/1/420720.png)
![1H-Benzimidazole,2-[(chloromethyl)thio]-(9CI)](https://structimg.guidechem.com/8/20/479839.png)
![2-[(4-NITROBENZYL)THIO]-1H-BENZIMIDAZOLE](https://structimg.guidechem.com/1/37/687636.png)
![1H-Benzimidazole,2-[(4-pyridinylmethyl)thio]-](https://structimg.guidechem.com/10/34/75693.png)
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