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Chemical Product CAS:102244-03-1Quinazoline,4-(2-quinolinylthio)-

CAS:102244-03-1
Quinazoline,4-(2-quinolinylthio)-

  • CAS No:

    102244-03-1
  • Name:

    Quinazoline,4-(2-quinolinylthio)-
  • Molecular Formula:

    C17H11 N3 S
  • Molecular Weight:

    289.3543
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Quinazoline,4-(2-quinolinylthio)- ( CASNO:102244-03-1 )

Identification and Related Records
Name:
Quinazoline,4-(2-quinolinylthio)-
CAS Registry number:
102244-03-1
Iupac name:
4-quinolin-2-ylsulfanylquinazoline
Synonyms:
4-quinolin-2-ylsulfanylquinazoline
Molecular Formula:
C17H11 N3 S
Molecular Weight:
289.3543
Inchi:
InChI=1/C17H11N3S/c1-3-7-14-12(5-1)9-10-16(20-14)21-17-13-6-2-4-8-15(13)18-11-19-17/h1-11H
Canonical SMILES:
C1=CC=C2C(=C1)C=CC(=N2)SC3=NC=NC4=CC=CC=C43
Chemical and Physical Properties
Density:
1.37g/cm3
Boiling Point:
516.5°C at 760 mmHg
Vapour:
2.92E-10mmHg at 25°C
Refractive Index:
1.776
Flash Point:
266.2°C
Computed Properties:
Molecular Weight:289.35434 [g/mol]
Molecular Formula:C17H11N3S
XLogP3-AA:4.5
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:289.067368
MonoIsotopic Mass:289.067368
Topological Polar Surface Area:64
Heavy Atom Count:21
Formal Charge:0
Complexity:351
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Cation Count:1
Feature 3D Ring Count:4
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:30
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