2-Methyl-2-((phenylmethyl)thio)propanoic acid
Basic information
- CAS
36038-77-4- Standard SMILES
CC(C)(SCc1ccccc1)C(=O)O- InChIKey
JUJFTDYFKXDNHY-UHFFFAOYSA-N- Molecular formula
- C11H14O2S
- Average molar mass
- 210.29 g/mol
- Monoisotopic mass
- 210.07145086
Names & identifiers
- Preferred name
- 2-Methyl-2-((phenylmethyl)thio)propanoic acid
- IUPAC
- 2-benzylsulfanyl-2-methylpropanoic acid
- English name
- Propanoic acid, 2-Methyl-2-[(phenylMethyl)thio]-
- Molecular formula
- C11H14O2S
- Molecular weight
- 210.29
Names & synonyms
36038-77-4Propionic acid, 2-(benzylthio)-2-methyl-DTXSID70189598RefChem:1063659DTXCID301120892-Methyl-2-((phenylmethyl)thio)propanoic acid2-(Benzylthio)-2-methylpropanoic acid2-(benzylsulfanyl)-2-methylpropanoic acid2-benzylsulfanyl-2-methylpropanoic acidPropanoic acid, 2-methyl-2-[(phenylmethyl)thio]-Sch 16092-(Benzylthio)-2-methyl-propionic acid
Show more names
2-(benzylthio)-2-menthypropanoic acid2-Methyl-2-[(benzyl)thio]propanoic acid2-Methyl-2-[(phenylmethyl)thio]propanoic acid
Acido benzil-alpha-tioisobutirrico [Italian]Acido benzil-alpha-tioisobutirricoSCHEMBL9068773AKOS0174179512-benzylsulfanyl-2-methyl-propanoic acidCS-0134694E81662F618780
Database identifiers
- CAS
36038-77-4- PubChem CID
- 215655
- DTXSID
DTXSID70189598- Nikkaji
- J92.637J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Melting point
- 131 °C · 131 °C(Solv: water (7732-18-5))
- Boiling point
- 336.2 · 336.2±25.0 °C(Predicted)
- Density
- 1.165 · 1.165±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 3.77 · 3.77±0.10(Predicted)
- Appearance
- Off-white to light yellow Solid
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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