2-(Hexylthio)-3-methylpyrazine
Basic information
- CAS
73972-65-3- Standard SMILES
CCCCCCSc1nccnc1C- InChIKey
DOLQRCIPELCOAZ-UHFFFAOYSA-N- Molecular formula
- C11H18N2S
- Average molar mass
- 210.34 g/mol
- Monoisotopic mass
- 210.11906976
Names & identifiers
- Preferred name
- 2-(Hexylthio)-3-methylpyrazine
- IUPAC
- 2-hexylsulfanyl-3-methylpyrazine
- English name
- 2-(Hexylthio)-3-methylpyrazine
- Molecular formula
- C11H18N2S
- Molecular weight
- 210.34
Names & synonyms
2-(Hexylthio)-3-methylpyrazinePyrazine, 2-(hexylthio)-3-methyl-O64TNP0SB6NSC 222766UNII-O64TNP0SB6NSC-222766DTXSID20224721RefChem:84737DTXCID5014721273972-65-32-(hexylsulfanyl)-3-methylpyrazineNSC222766
Show more names
SCHEMBL22067176
Database identifiers
- CAS
73972-65-3- PubChem CID
- 99448
- DTXSID
DTXSID20224721- UNII
- O64TNP0SB6
- Nikkaji
- J113.402G
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 51.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Boiling point
- 301.6 · 301.6±42.0 °C(Predicted)
- Density
- 1.02 · 1.02±0.1 g/cm3(Predicted)
- pka
- 0.8 · 0.80±0.10(Predicted)
- LogP
- 4.246 · 4.246 (est)
- FDA UNII
- 64 TNP0SB6 · O64TNP0SB6
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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