Basic information
- CAS
102582-88-7- Standard SMILES
Cc1ccc(SCC(=O)[O-])cc1.OCC[NH+](CCO)CCO- InChIKey
KOOKZKIVNMVZBT-UHFFFAOYSA-N- Molecular formula
- C15H25NO5S
- Average molar mass
- 331.4 g/mol
- Monoisotopic mass
- 331.14534407
Names & identifiers
- Preferred name
- Acetic acid, ((4-methylphenyl)thio)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1)
- IUPAC
- 2-(4-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium
Names & synonyms
(4-Methylphenylthio)acetic acid triethanolamine102582-88-7DTXSID60145284((4-Methylphenyl)thio)acetic acid 2,2',2''-nitrilotris(ethanol) (1:1)Ethanol, 2,2',2''-nitrilotris-, ((4-methylphenyl)thio)acetate (salt)RefChem:315992DTXCID40677752-Hydroxy-N,N-bis(2-hydroxyethyl)ethan-1-aminium [(4-methylphenyl)sulfanyl]acetate
Database identifiers
- CAS
102582-88-7- PubChem CID
- 59544
- DTXSID
DTXSID60145284
Properties
Computed structural properties
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 201
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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