Benzothiazole, 2-((hexahydro-1H-azepin-1-yl)thio)-
Basic information
- CAS
16832-62-5- Standard SMILES
c1ccc2sc(SN3CCCCCC3)nc2c1- InChIKey
RTFZYCYHJXKQHW-UHFFFAOYSA-N- Molecular formula
- C13H16N2S2
- Average molar mass
- 264.4 g/mol
- Monoisotopic mass
- 264.07549087
Names & identifiers
- Preferred name
- Benzothiazole, 2-((hexahydro-1H-azepin-1-yl)thio)-
- IUPAC
- 2-(azepan-1-ylsulfanyl)-1,3-benzothiazole
- English name
- 2-(Hexamethyleneiminothio)benzothiazole
- Molecular formula
- C13H16N2S2
- Molecular weight
- 264.41
Names & synonyms
Benzothiazole, 2-((hexahydro-1H-azepin-1-yl)thio)-Benzothiazole, 2-[(hexahydro-1H-azepin-1-yl)thio]-RefChem:5662791H-Azepine, 1-(2-benzothiazolylthio)hexahydro-16832-62-52-(azepan-1-ylsulfanyl)-1,3-benzothiazoleDTXSID0066119SCHEMBL10794271RTFZYCYHJXKQHW-UHFFFAOYSA-N2-[(Azepan-1-yl)sulfanyl]-1,3-benzothiazole2-(Hexamethyleneiminothio)benzothiazole1-[(2-Benzothiazolyl)thio]hexahydro-1H-azepine
Database identifiers
- CAS
16832-62-5- PubChem CID
- 85603
- DTXSID
DTXSID0066119- Nikkaji
- J421.980E
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Melting point
- 101 · 101-102 °C(Solv: heptane (142-82-5))
- Boiling point
- 407.4 · 407.4±28.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 1.21 · 1.21±0.10(Predicted)
- EPA Substance Registry System
- 1 H-Azepine, · 1H-Azepine, 1-(2-benzothiazolylthio)hexahydro- (16832-62-5)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazole, 2-[(hexahydro-1H-azepin-1-yl)thio]-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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