Basic information
- Standard SMILES
O=C1c2ccccc2SCCC1(CO)COC(=S)Nc1ccc(F)cc1F- InChIKey
PVHROOKNIMAJMD-UHFFFAOYSA-N- Molecular formula
- C19H17F2NO3S2
- Average molar mass
- 409.5 g/mol
Names & identifiers
- Preferred name
- (2,4-Difluorophenyl)thiocarbamic acid O-(4-hydroxymethyl-5-oxo-2,3,4,5-tetrahydrobenzo[b]thiepin-4-ylmethyl)ester
- IUPAC
- O-[[4-(hydroxymethyl)-5-oxo-2,3-dihydro-1-benzothiepin-4-yl]methyl] N-(2,4-difluorophenyl)carbamothioate
Names & synonyms
SCHEMBL1551486PVHROOKNIMAJMD-UHFFFAOYSA-N(2,4-Difluorophenyl)thiocarbamic acid O-(4-hydroxymethyl-5-oxo-2,3,4,5-tetrahydrobenzo[b]thiepin-4-ylmethyl)ester
Database identifiers
- PubChem CID
- 86633684
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 553
Related reactions
2 records
Compound notes
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