2,3-Bis(methylthio)-1,4-naphthalenedione
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Basic information
- CAS
55699-85-9- Standard SMILES
CSC1=C(SC)C(=O)c2ccccc2C1=O- InChIKey
YNEAIJHYQCGCSC-UHFFFAOYSA-N- Molecular formula
- C12H10O2S2
- Average molar mass
- 250.3 g/mol
- Monoisotopic mass
- 250.0122219
Names & identifiers
- Preferred name
- 2,3-Bis(methylthio)-1,4-naphthalenedione
- IUPAC
- 2,3-bis(methylsulfanyl)naphthalene-1,4-dione
- English name
- 2,3-BIS(METHYLTHIO)-1,4-NAPHTHALENEDIONE
- Molecular formula
- C12H10O2S2
- Molecular weight
- 250.34
Names & synonyms
55699-85-92,3-Bis(methylthio)-1,4-naphthalenedione2,3-Bis(methylthio)naphthalene-1,4-dione2,3-bis(methylsulfanyl)naphthalene-1,4-dioneCHEMBL4452484NSC5234861,4-Naphthalenedione,2,3-bis(methylthio)-SCHEMBL1287111DTXSID70326067FCA69985BDBM505043612,3-bis(methylsulfanyl)naphthoquinone
Show more names
2,3-BIS-METHYLSULFANYL-(1,4)NAPHTHOQUINONE1,4-Naphthalenedione, 2,3-bis(methylthio)-
AKOS015852528NSC 523486NSC-523486
Database identifiers
- CAS
55699-85-9- PubChem CID
- 351827
- DTXSID
DTXSID70326067- ChEMBL
CHEMBL4452484- Nikkaji
- J3.112.578B
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 84.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 326
Physicochemical properties
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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