2-[(4-Nitrophenyl)thio]benzothiazole
Basic information
- CAS
19387-54-3- Standard SMILES
O=[N+]([O-])c1ccc(Sc2nc3ccccc3s2)cc1- InChIKey
CFKYGISPRYOSCQ-UHFFFAOYSA-N- Molecular formula
- C13H8N2O2S2
- Average molar mass
- 288.3 g/mol
- Monoisotopic mass
- 288.00271985
Names & identifiers
- Preferred name
- 2-[(4-Nitrophenyl)thio]benzothiazole
- IUPAC
- 2-(4-nitrophenyl)sulfanyl-1,3-benzothiazole
- English name
- 2-[(4-nitrophenyl)thio]benzothiazole
- Molecular formula
- C13H8N2O2S2
- Molecular weight
- 288.34
Names & synonyms
19387-54-32-[(4-nitrophenyl)thio]benzothiazole2-((4-Nitrophenyl)thio)benzothiazole2-(4-nitrophenyl)sulfanyl-1,3-benzothiazole2-[(4-nitrophenyl)sulfanyl]-1,3-benzothiazole2-({4-nitrophenyl}sulfanyl)-1,3-benzothiazoleEINECS 243-012-3SCHEMBL11341135DTXSID60172999CFKYGISPRYOSCQ-UHFFFAOYSA-N992RV42BM92-p-Nitrophenylsulfanyl-benzothiazole
Show more names
2-((4-NITROPHENYL)THIO)-1,3-BENZOTHIAZOLE
2-(p-nitrophenylthio)benzo[d]thiazoleAKOS001590222Benzothiazole, 2-[(4-nitrophenyl)thio]-EU-0000353NS00026315ST50565316AH-034/33492052SR-01000391064
Database identifiers
- CAS
19387-54-3- PubChem CID
- 88033
- DTXSID
DTXSID60172999- UNII
- 992RV42BM9
- EC Number
- 243-012-3
- Nikkaji
- J242.792C
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Melting point
- 95 · 95-96 °C
- Boiling point
- 488.7 · 488.7±47.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- -0.27 · -0.27±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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