Basic information
- CAS
5117-52-2- Standard SMILES
O=c1oc2ccc(Cl)cc2c(NCCS)c1Cl- InChIKey
UVPULIAJTPTFTE-UHFFFAOYSA-N- Molecular formula
- C11H9Cl2NO2S
- Average molar mass
- 290.2 g/mol
- Monoisotopic mass
- 288.9731051
Names & identifiers
- Preferred name
- 3,6-Dichloro-4-[(2-sulfanylethyl)amino]-2H-1-benzopyran-2-one
- IUPAC
- 3,6-dichloro-4-(2-sulfanylethylamino)chromen-2-one
Names & synonyms
5117-52-2NSC171757DTXSID903058343,6-Dichloro-4-[(2-sulfanylethyl)amino]-2H-1-benzopyran-2-oneNSC-171757
Database identifiers
- CAS
5117-52-2- PubChem CID
- 299286
- DTXSID
DTXSID90305834
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 39.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 348
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…