2-(Butylthio)pyrimidine-5-carbaldehyde
Basic information
- CAS
915920-13-7- Standard SMILES
CCCCSc1ncc(C=O)cn1- InChIKey
YCJOTWCAJTZPNS-UHFFFAOYSA-N- Molecular formula
- C9H12N2OS
- Average molar mass
- 196.27 g/mol
- Monoisotopic mass
- 196.06703418
Names & identifiers
- Preferred name
- 2-(Butylthio)pyrimidine-5-carbaldehyde
- IUPAC
- 2-butylsulfanylpyrimidine-5-carbaldehyde
- English name
- ASISCHEM C63401
- Molecular formula
- C9H12N2OS
- Molecular weight
- 196.27
Names & synonyms
2-(BUTYLTHIO)PYRIMIDINE-5-CARBALDEHYDE915920-13-72-butylsulfanylpyrimidine-5-carbaldehydeMFCD086916522-(Butylsulfanyl)pyrimidine-5-carbaldehydeSCHEMBL27627103DTXSID60589760AKOS0002838762-(Butylthio)-5-pyrimidinecarbaldehydeNB57433SB55565BS-38508
Show more names
ASISCHEM C63401CHEMBRDG-BB 40221575-Pyrimidinecarboxaldehyde, 2-(butylthio)-2-(butylthio)pyrimidine-5-carbaldehyde(SALTDATA: FREE)
DB-202335G85091F309937
Database identifiers
- CAS
915920-13-7- PubChem CID
- 17606164
- DTXSID
DTXSID60589760
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 68.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Boiling point
- 333.2 · 333.2±15.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- -1.19 · -1.19±0.42(Predicted)
- HS Code
- 2933599590 · 2933599590
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
- hs_code
- 2933599590
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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