Basic information
- CAS
4407-40-3- Standard SMILES
CSc1nc(Cl)nc(SC)n1- InChIKey
ZPHLQJFYCYTLLX-UHFFFAOYSA-N- Molecular formula
- C5H6ClN3S2
- Average molar mass
- 207.7 g/mol
- Monoisotopic mass
- 206.9691672
Names & identifiers
- Preferred name
- 2-Chloro-4,6-bis(methylthio)-1,3,5-triazine
- IUPAC
- 2-chloro-4,6-bis(methylsulfanyl)-1,3,5-triazine
- English name
- 6-chloro-2,4-bis(methylthio)-1,3,5-triazine
- Molecular formula
- C5H6ClN3S2
- Molecular weight
- 207.7
Names & synonyms
4407-40-3s-Triazine, 2,4-bis(methylthio)-6-chloro-2,4-Bis(methylthio)-6-chloro-s-triazine2-Chloro-4,6-bis(methylthio)-1,3,5-triazine1,3,5-Triazine, 2-chloro-4,6-bis(methylthio)-J2JD2W3LEHNSC-221305DTXSID80196031RefChem:1062765DTXCID90118522224-555-56-Chloro-2,4-bis(methylthio)-1,3,5-triazine
Show more names
2-CHLORO-4,6-BIS(METHYLTHIO)-S-TRIAZINE2-Chloro-4,6-bis(methylsulfanyl)-1,3,5-triazineEINECS 224-555-5NSC 221305BRN 0880635NSC2213055-26-03-00455 (Beilstein Handbook Reference)SCHEMBL383476
Database identifiers
- CAS
4407-40-3- PubChem CID
- 20437
- DTXSID
DTXSID80196031- UNII
- J2JD2W3LEH
- EC Number
- 224-555-5
- Nikkaji
- J33.220H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 89.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 114
Physicochemical properties
- Melting point
- 84 · 84-86 °C
- Boiling point
- 415 · 415.0±28.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- -0.85 · -0.85±0.10(Predicted)
- FDA UNII
- 2 JD2W3LEH · J2JD2W3LEH
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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