2-(1-Aziridinyl)-3-(methylthio)-1,4-naphthalenedione
Basic information
- CAS
100727-34-2- Standard SMILES
CSC1=C(N2CC2)C(=O)c2ccccc2C1=O- InChIKey
QDPGFJPDPBMWOL-UHFFFAOYSA-N- Molecular formula
- C13H11NO2S
- Average molar mass
- 245.3 g/mol
- Monoisotopic mass
- 245.05104977
Names & identifiers
- Preferred name
- 2-(1-Aziridinyl)-3-(methylthio)-1,4-naphthalenedione
- IUPAC
- 2-(aziridin-1-yl)-3-methylsulfanylnaphthalene-1,4-dione
Names & synonyms
DTXSID8012207202-(1-Aziridinyl)-3-(methylthio)-1,4-naphthalenedione2-(Aziridin-1-yl)-3-(methylsulfanyl)naphthalene-1,4-dione100727-34-2
Database identifiers
- CAS
100727-34-2- PubChem CID
- 165346331
- DTXSID
DTXSID801220720
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 62.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 412
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Compound notes
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