3-(Benzylamino)-4-[2-(2-fluorophenyl)-1,3-dithian-2-yl]cyclobut-3-ene-1,2-dione
Basic information
- CAS
4940-20-9- Standard SMILES
O=c1c(NCc2ccccc2)c(C2(c3ccccc3F)SCCCS2)c1=O- InChIKey
LUHATEJTDANQAJ-UHFFFAOYSA-N- Molecular formula
- C21H18FNO2S2
- Average molar mass
- 399.5 g/mol
- Monoisotopic mass
- 399.07629933
Names & identifiers
- Preferred name
- 3-(Benzylamino)-4-[2-(2-fluorophenyl)-1,3-dithian-2-yl]cyclobut-3-ene-1,2-dione
- IUPAC
- 3-(benzylamino)-4-[2-(2-fluorophenyl)-1,3-dithian-2-yl]cyclobut-3-ene-1,2-dione
Names & synonyms
NSC6980963-(benzylamino)-4-[2-(2-fluorophenyl)-1,3-dithian-2-yl]cyclobut-3-ene-1,2-dione4940-20-9CHEMBL1972781DTXSID50327870NSC-698096NCI60_0350793-(Benzylamino)-4-(2-(2-fluorophenyl)-1,3-dithian-2-yl)-3-cyclobutene-1,2-dione
Database identifiers
- CAS
4940-20-9- PubChem CID
- 394551
- DTXSID
DTXSID50327870- ChEMBL
CHEMBL1972781
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 96.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 624
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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