Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Encyclopedia > Hot Product Listed 2   > 2-Propenethioic acid,3-(3,4,5-trimethoxyphenyl)-, O-ethyl ester
92462-70-9 structure

2-Propenethioic acid,3-(3,4,5-trimethoxyphenyl)-, O-ethyl ester

Iupac Name:5-tert-butyl-1H-indole
CAS No.:92462-70-9
Molecular Weight:173.259
Molecular Formula:C28H31FN2O (isomer)
Names and Identifiers
Synonyms

2-Propenethioic acid, 3-(3,4,5-trimethoxyphenyl)-, O-ethyl ester 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester AC1O5292 Cinnamic acid, (3,4,5-trimethoxy)thio-, O-ethyl ester LS-123541 O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate

Inchi
InChI=1S/C12H15N/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11/h4-8,13H,1-3H3
InChkey
QXJXPMHKYYMECP-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)C1=CC2=C(C=C1)NC=C2
Properties
Density
1.82
Boiling Point
457.6°C at 760 mmHg
Flash Point
193.7°C
Computational chemical data
  • Molecular Weight:173.259g/mol
  • Molecular Formula:C28H31FN2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:4
  • Exact Mass:173.12
  • Monoisotopic Mass:173.12
  • Complexity:180
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:15.8A^2
  • Heavy Atom Count:13
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADgjBHgQ+wPLJkACg AzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAPiAACAAACAAAQAAQAAAQAAAAAAAAA AA==
 
<