Basic information
- CAS
57998-66-0- Standard SMILES
CCCSC1=C(N2CC2)C(=O)C(SCCC)=C(N2CC2)C1=O- InChIKey
WPULXUKTRPOSFH-UHFFFAOYSA-N- Molecular formula
- C16H22N2O2S2
- Average molar mass
- 338.5 g/mol
- Monoisotopic mass
- 338.1122703
Names & identifiers
- Preferred name
- 2,5-Bis(aziridin-1-yl)-3,6-bis(propylsulfanyl)cyclohexa-2,5-diene-1,4-dione
- IUPAC
- 2,5-bis(aziridin-1-yl)-3,6-bis(propylsulfanyl)cyclohexa-2,5-diene-1,4-dione
Names & synonyms
57998-66-0NSC2106002,5-bis(aziridin-1-yl)-3,6-bis(propylsulfanyl)cyclohexa-2,5-diene-1,4-dioneCHEMBL3274885DTXSID60309001NSC-210600
Database identifiers
- CAS
57998-66-0- PubChem CID
- 308709
- DTXSID
DTXSID60309001- ChEMBL
CHEMBL3274885
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 90.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 510
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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