Basic information
- CAS
73713-86-7- Standard SMILES
CCCCCSc1nc2ccccc2s1- InChIKey
WVVKTTRATLBDGT-UHFFFAOYSA-N- Molecular formula
- C12H15NS2
- Average molar mass
- 237.4 g/mol
- Monoisotopic mass
- 237.06459183
Names & identifiers
- Preferred name
- Benzothiazole, 2-pentylthio-
- IUPAC
- 2-pentylsulfanyl-1,3-benzothiazole
- English name
- 2-Pentylthiobenzothiazole
- Molecular formula
- C12H15NS2
- Molecular weight
- 237.38
Names & synonyms
2-Pentylthiobenzothiazole2-AmylthiobenzothiazoleBENZOTHIAZOLE, 2-PENTYLTHIO-73713-86-7DTXSID80224025RefChem:328209DTXCID801465162-(PENTYLSULFANYL)-1,3-BENZOTHIAZOLEBenzothiazole, 2-(pentylthio)-
Database identifiers
- CAS
73713-86-7- PubChem CID
- 52280
- DTXSID
DTXSID80224025- Nikkaji
- J65.538D
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Boiling point
- 354.2 · 354.2±25.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 0.66 · 0.66±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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