Basic information
- Standard SMILES
O=C1CCC(N=C=S)c2ccsc21- InChIKey
OBTUEQHVUNNGCN-UHFFFAOYSA-N- Molecular formula
- C9H7NOS2
- Average molar mass
- 209.3 g/mol
Names & identifiers
- Preferred name
- 4,5,6,7-Tetrahydro-7-oxobenzo[b]thien-4-ylisothiocyanate
- IUPAC
- 4-isothiocyanato-5,6-dihydro-4H-1-benzothiophen-7-one
Names & synonyms
SCHEMBL11842155OBTUEQHVUNNGCN-UHFFFAOYSA-N4,5,6,7-tetrahydro-7-oxobenzo[b]thien-4-ylisothiocyanate
Database identifiers
- PubChem CID
- 21494633
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 89.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 273
Related reactions
3 records
Compound notes
Loading…