sec-Butyl p-tolyl sulfide
Basic information
- CAS
54576-40-8- Standard SMILES
CCC(C)Sc1ccc(C)cc1- InChIKey
WVCDEKCBKRHTQY-UHFFFAOYSA-N- Molecular formula
- C11H16S
- Average molar mass
- 180.31 g/mol
- Monoisotopic mass
- 180.09727168
Names & identifiers
- Preferred name
- sec-Butyl p-tolyl sulfide
- IUPAC
- 1-butan-2-ylsulfanyl-4-methylbenzene
- English name
- 1-Methyl-4-(sec-butylthio)benzene
- Molecular formula
- C11H16S
- Molecular weight
- 180.31
Names & synonyms
sec-Butyl p-tolyl sulfide4-(sec-Butylthio)toluene54576-40-8Benzene, 1-methyl-4-[(1-methylpropyl)thio]-4-Methyl-1-(2-methyl-1-thiabutyl)benzeneDTXSID80307741Benzene, 1-methyl-4-((1-methylpropyl)thio)-RefChem:182124DTXCID60258868WVCDEKCBKRHTQY-UHFFFAOYSA-N1-Methyl-4-(sec-butylthio)benzeneNSC194875
Show more names
sec-Butyl(p-tolyl) sulfide1-Methyl-4-[(1-methylpropyl)thio]benzene
SCHEMBL1454216NSC-1948751-(Sec-butylsulfanyl)-4-methylbenzene #1-[(Butan-2-yl)sulfanyl]-4-methylbenzeneDB-301498
Database identifiers
- CAS
54576-40-8- PubChem CID
- 304041
- DTXSID
DTXSID80307741- Nikkaji
- J101.848E
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 114
Physicochemical properties
- Boiling point
- 104 · 104-105 °C(Press: 25 Torr)
- Density
- 0.96 · 0.96±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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