Basic information
- CAS
72462-89-6- Standard SMILES
Cc1cc(C)c(C)c(SCCCC(=O)O)c1C- InChIKey
KIHUGEVLOWELIG-UHFFFAOYSA-N- Molecular formula
- C14H20O2S
- Average molar mass
- 252.37 g/mol
- Monoisotopic mass
- 252.11840105
Names & identifiers
- Preferred name
- Butyric acid, 4-((2,3,5,6-tetramethylphenyl)thio)-
- IUPAC
- 4-(2,3,5,6-tetramethylphenyl)sulfanylbutanoic acid
Names & synonyms
BRN 2459268BUTYRIC ACID, 4-((2,3,5,6-TETRAMETHYLPHENYL)THIO)-4-((2,3,5,6-Tetramethylphenyl)thio)butyric acid72462-89-6DTXSID20222767RefChem:331286DTXCID501452584-[(2,3,5,6-TETRAMETHYLPHENYL)SULFANYL]BUTANOIC ACID
Database identifiers
- CAS
72462-89-6- PubChem CID
- 51589
- DTXSID
DTXSID20222767- Nikkaji
- J67.412E
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 241
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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