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Phenol, 2,6-bis(1,1-dimethylethyl)-4-[[2-(4-nitrophenyl)ethyl]thio]- structure
Phenol, 2,6-bis(1,1-dimethylethyl)-4-[[2-(4-nitrophenyl)ethyl]thio]- structure

Phenol, 2,6-bis(1,1-dimethylethyl)-4-[[2-(4-nitrophenyl)ethyl]thio]-

Iupac Name:methyl 1-methylindole-4-carboxylate
CAS No.:1444-12-8
Molecular Weight:189.21054
1. Names and Identifiers
1.1 Name
Phenol, 2,6-bis(1,1-dimethylethyl)-4-[[2-(4-nitrophenyl)ethyl]thio]-
1.2 CAS No.
1444-12-8
1.3 CID
12396110
1.4 Molecular Formula
C21H26N2O5S (isomer)
1.5 Inchi
InChI=1S/C11H11NO2/c1-12-7-6-8-9(11(13)14-2)4-3-5-10(8)12/h3-7H,1-2H3
1.6 InChkey
HVQOOSBDNRKUDW-UHFFFAOYSA-N
1.7 Canonical Smiles
CN1C=CC2=C(C=CC=C21)C(=O)OC
1.8 Isomers Smiles
CN1C=CC2=C(C=CC=C21)C(=O)OC
2. Properties
3.1 Density
1.52
3.2 Melting Point
53 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
3.3 Boiling Point
608.2°C at 760 mmHg
3.4 Flash Point
°C
3. Computational chemical data
  • Molecular Weight:189.21054g/mol
  • Molecular Formula:C21H26N2O5S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:189.078978594
  • Monoisotopic Mass:189.078978594
  • Complexity:229
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:31.2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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