Basic information
- CAS
73713-85-6- Standard SMILES
ClCC#CCSc1nc2ccccc2s1- InChIKey
XGXAIEIOAYNUGM-UHFFFAOYSA-N- Molecular formula
- C11H8ClNS2
- Average molar mass
- 253.8 g/mol
- Monoisotopic mass
- 252.9786693
Names & identifiers
- Preferred name
- Benzothiazole, 2-(4-chloro-2-butynylthio)-
- IUPAC
- 2-(4-chlorobut-2-ynylsulfanyl)-1,3-benzothiazole
- English name
- 2-(4-Chloro-2-butynylthio)benzothiazole
- Molecular formula
- C11H8ClNS2
- Molecular weight
- 253.77
Names & synonyms
2-(4-Chloro-2-butynylthio)benzothiazoleBENZOTHIAZOLE, 2-(4-CHLORO-2-BUTYNYLTHIO)-73713-85-62-(4'-Chloro-2'-butynylmercapto)benzothiazoleDTXSID20224024RefChem:328194DTXCID201465152-[(4-chlorobut-2-yn-1-yl)sulfanyl]-1,3-benzothiazoleBenzothiazole, 2-[(4-chloro-2-butyn-1-yl)thio]-
Database identifiers
- CAS
73713-85-6- PubChem CID
- 52279
- DTXSID
DTXSID20224024- Nikkaji
- J65.534A
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 270
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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