4H-3,1-Benzothiazine-2-thiol
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Basic information
- CAS
493-64-1- Standard SMILES
S=C1Nc2ccccc2CS1- InChIKey
CFQKBLDAMMCXOM-UHFFFAOYSA-N- Molecular formula
- C8H7NS2
- Average molar mass
- 181.3 g/mol
- Monoisotopic mass
- 181.00199157
Names & identifiers
- Preferred name
- 4H-3,1-Benzothiazine-2-thiol
- IUPAC
- 1,4-dihydro-3,1-benzothiazine-2-thione
- English name
- 4H-3,1-BENZOTHIAZINE-2-THIOL
- Molecular formula
- C8H7NS2
- Molecular weight
- 181.28
Names & synonyms
4H-3,1-Benzothiazine-2-thiol493-64-14H-Benzo[d][1,3]thiazine-2-thiol1,4-dihydro-3,1-benzothiazine-2-thione1,4-dihydro-2H-3,1-benzothiazine-2-thioneMFCD07339560MLS003107176NSC2029272,4-dihydro-1H-3,1-benzothiazine-2-thioneSCHEMBL3703843CHEMBL2137218SCHEMBL11710281
Show more names
2H-3,1-Benzothiazine-2-thione,1,4-dihydro-1,4-Dihydro-2H-3,1-benzothiazine-2-thione - [D94550]
DTXSID60398278CFQKBLDAMMCXOM-UHFFFAOYSA-NHMS1741B214H-3,1-Benzothiazine-2-thiol #AAA493644h-3,1-benzothiazine-2(1h)-thioneAKOS015898792AKOS030690024
Database identifiers
- CAS
493-64-1- PubChem CID
- 3966099
- DTXSID
DTXSID60398278- ChEMBL
CHEMBL2137218
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 69.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Boiling point
- 301.8 · 301.8±45.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 10.61 · 10.61±0.20(Predicted)
- Appearance
- White to off-white Solid
- HS Code
- 2934999090 · 2934999090
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
- hs_code
- 2934999090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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