2(3H)-Benzothiazolone, 6-isothiocyanato-
Basic information
- CAS
42517-45-3- Standard SMILES
O=c1[nH]c2ccc(N=C=S)cc2s1- InChIKey
JPJDJLGIJZRLTH-UHFFFAOYSA-N- Molecular formula
- C8H4N2OS2
- Average molar mass
- 208.3 g/mol
- Monoisotopic mass
- 207.9765051
Names & identifiers
- Preferred name
- 2(3H)-Benzothiazolone, 6-isothiocyanato-
- IUPAC
- 6-isothiocyanato-3H-1,3-benzothiazol-2-one
- English name
- 2(3H)-Benzothiazolone,6-isothiocyanato-(9CI)
- Molecular formula
- C8H4N2OS2
- Molecular weight
- 208.26
Names & synonyms
42517-45-3SCHEMBL11792858DB-2691382(3H)-BENZOTHIAZOLONE, 6-ISOTHIOCYANATO-2(3H)-Benzothiazolone,6-isothiocyanato-(9CI)
Database identifiers
- CAS
42517-45-3- PubChem CID
- 21564104
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 98.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- 9.52 · 9.52±0.20(Predicted)
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Compound notes
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