((1,1,3,3-Tetramethylbutyl)thio)acetic acid
Basic information
- CAS
58537-61-4- Standard SMILES
CC(C)(C)CC(C)(C)SCC(=O)O- InChIKey
GONLVZLZLHLBQY-UHFFFAOYSA-N- Molecular formula
- C10H20O2S
- Average molar mass
- 204.33 g/mol
- Monoisotopic mass
- 204.11840105
Names & identifiers
- Preferred name
- ((1,1,3,3-Tetramethylbutyl)thio)acetic acid
- IUPAC
- 2-(2,4,4-trimethylpentan-2-ylsulfanyl)acetic acid
- English name
- [(1,1,3,3-tetramethylbutyl)thio]acetic acid
- Molecular formula
- C10H20O2S
- Molecular weight
- 204.33
Names & synonyms
58537-61-4((1,1,3,3-Tetramethylbutyl)thio)acetic acid[(1,1,3,3-tetramethylbutyl)thio]acetic acidEINECS 261-318-5DTXSID20207256GONLVZLZLHLBQY-UHFFFAOYSA-NDB-300188NS00033949[(2,4,4-TRIMETHYLPENTAN-2-YL)SULFANYL]ACETIC ACIDAcetic acid, 2-[(1,1,3,3-tetramethylbutyl)thio]-
Database identifiers
- CAS
58537-61-4- PubChem CID
- 94101
- DTXSID
DTXSID20207256- EC Number
- 261-318-5
- Nikkaji
- J296.972F
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 180
Physicochemical properties
- Boiling point
- 289.1 · 289.1±23.0 °C(Predicted)
- Density
- 1.01 · 1.010±0.06 g/cm3(Predicted)
- pka
- 3.87 · 3.87±0.10(Predicted)
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Compound notes
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