2,5-Dimethoxy-4-(p-tolylthio)aniline
Basic information
- CAS
85896-12-4- Standard SMILES
COc1cc(Sc2ccc(C)cc2)c(OC)cc1N- InChIKey
AXYUSGZRCTVXRG-UHFFFAOYSA-N- Molecular formula
- C15H17NO2S
- Average molar mass
- 275.4 g/mol
- Monoisotopic mass
- 275.09799996
Names & identifiers
- Preferred name
- 2,5-Dimethoxy-4-(p-tolylthio)aniline
- IUPAC
- 2,5-dimethoxy-4-(4-methylphenyl)sulfanylaniline
- English name
- 2,5-dimethoxy-4-(p-tolylthio)aniline
- Molecular formula
- C15H17NO2S
- Molecular weight
- 275.37
Names & synonyms
2,5-Dimethoxy-4-(p-tolylthio)aniline85896-12-42,5-Dimethoxy-4-(p-tolylsulfanyl)aniline2,5-dimethoxy-4-[(4-methylphenyl)sulfanyl]anilineQ1I0O4QJ0A2,5-Dimethoxy-4-[(4-methylphenyl)thio]benzenamineMLS000079258SMR0000577542,5-dimethoxy-4-(4-methylphenyl)sulfanylanilineEINECS 288-790-5ZINC005013702,5-Dimethoxy-4-p-tolylsulfanyl-phenylamine
Show more names
2,5-dimethoxy-4-(4-methylphenyl)sulfanyl-anilineBenzenamine, 2,5-dimethoxy-4-[(4-methylphenyl)thio]-
UNII-Q1I0O4QJ0AOprea1_206135CHEMBL1617118SCHEMBL10814001BDBM81002cid_6603614DTXSID40235213AXYUSGZRCTVXRG-UHFFFAOYSA-N
Database identifiers
- CAS
85896-12-4- PubChem CID
- 658649
- DTXSID
DTXSID40235213- ChEMBL
CHEMBL1617118- UNII
- Q1I0O4QJ0A
- EC Number
- 288-790-5
- Nikkaji
- J31.942B
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 69.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Boiling point
- 443.3 · 443.3±45.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 3.46 · 3.46±0.10(Predicted)
- FDA UNII
- 1 I0O4QJ0A · Q1I0O4QJ0A
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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