Basic information
- CAS
40939-80-8- Standard SMILES
CCCOc1ccc(S(=O)(=O)c2ccc(OCCC)c(N=C=S)c2)cc1N=C=S- InChIKey
ILFWZHUGFUPTRI-UHFFFAOYSA-N- Molecular formula
- C20H20N2O4S3
- Average molar mass
- 448.6 g/mol
- Monoisotopic mass
- 448.05852064
Names & identifiers
- Preferred name
- 1,1'-Sulfonylbis(3-isothiocyanato-4-propoxybenzene)
- IUPAC
- 2-isothiocyanato-4-(3-isothiocyanato-4-propoxyphenyl)sulfonyl-1-propoxybenzene
Names & synonyms
40939-80-81,1'-sulfonylbis(3-isothiocyanato-4-propoxybenzene)NSC144044DTXSID50301534NSC-144044DS-0042062-isothiocyanato-4-(3-isothiocyanato-4-propoxy-phenyl)sulfonyl-1-propoxy-benzene
Database identifiers
- CAS
40939-80-8- PubChem CID
- 286191
- DTXSID
DTXSID50301534
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 658
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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