Basic information
- CAS
17880-62-5- Standard SMILES
Cc1cc(SCC(=O)[O-])nc2ccccc12- InChIKey
LYRXFOXCAABCMR-UHFFFAOYSA-M- Molecular formula
- C12H10NO2S-
- Average molar mass
- 232.28 g/mol
- Monoisotopic mass
- 232.04322474
Names & identifiers
- Preferred name
- [(4-Methylquinolin-2-yl)sulfanyl]acetate
- IUPAC
- 2-(4-methylquinolin-2-yl)sulfanylacetate
- English name
- (4-Methyl-quinolin-2-ylsulfanyl)-acetic acid
- Molecular formula
- C12H11NO2S
- Molecular weight
- 233.29
Names & synonyms
[(4-methylquinolin-2-yl)sulfanyl]acetate2-(4-methyl-2-quinolylthio)acetic acidMLS000769428DTXSID60939120HMS2808G07STL147286AKOS005746926SMR000434232ST45065632Sodium; (4-methyl-quinolin-2-ylsulfanyl)-acetateAcetic acid, 2-[(4-methyl-2-quinolinyl)thio]-2-[(4-Methylquinolin-2-yl)sulfanyl]acetic Acid
Database identifiers
- CAS
17880-62-5- PubChem CID
- 3672018
- DTXSID
DTXSID60939120
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 78.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- -1
- Complexity
- 254
Experimental & physicochemical properties
Solubility31 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 117 °C · 117 °C
- Boiling point
- 439.9 · 439.9±35.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 2.51 · 2.51±0.10(Predicted)
Chemistry & industry
Suppliers1 total
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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