Basic information
- CAS
2801-21-0- Standard SMILES
NSc1nc2ccccc2s1- InChIKey
GPNLWUFFWOYKLP-UHFFFAOYSA-N- Molecular formula
- C7H6N2S2
- Average molar mass
- 182.3 g/mol
- Monoisotopic mass
- 181.99724055
Names & identifiers
- Preferred name
- 2-Benzothiazolesulfenamide
- IUPAC
- S-(1,3-benzothiazol-2-yl)thiohydroxylamine
- English name
- 2-Benzothiazolesulfenamide(6CI,7CI,8CI,9CI)
- Molecular formula
- C7H6N2S2
- Molecular weight
- 182.27
Names & synonyms
2-Benzothiazolesulfenamide2801-21-02-BenzothiazylsulfenamideDTXSID80182292RefChem:85561DTXCID90104783(1,3-BENZOTHIAZOL-2-YLSULFANYL)AMINES-(1,3-benzothiazol-2-yl)thiohydroxylamine2-Sulfenamidobenzothiazole2-BenzothiazolylsulfenamideBRN 0128298benzothiazole sulphenamide
Show more names
2-(Aminothio)benzothiazoleBENZOTHIAZOL-2-YL-THIOHYDROXYLAMINE
2-Benzothiazole sulfenamide2-Benzothiazolesulfenamide(6CI,7CI,8CI,9CI)SCHEMBL81568SCHEMBL2034336SCHEMBL3691596CHEMBL3092382SCHEMBL29483758GPNLWUFFWOYKLP-UHFFFAOYSA-N
Database identifiers
- CAS
2801-21-0- PubChem CID
- 98648
- DTXSID
DTXSID80182292- ChEMBL
CHEMBL3092382- Nikkaji
- J80.567J
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 142
Physicochemical properties
- Melting point
- 127 · 127-128 °C
- Boiling point
- 359 · 359.0±25.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 0.63 · 0.63±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
CHEMSTEP[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
3 records
Compound notes
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