A1-F_H-NCH3-D1-H_SCH3-O_S-p1

NameA1-F_H-NCH3-D1-H_SCH3-O_S-p1
FormulaC16FH12N3OS2
UnitMonomer
Bound box [Å]14.471(x) 8.112(y) 2.678(z)
Volume [Å^3]314.431
Mass [au]345.410
KS HOMO [eV]-5.592
KS LUMO-2.291
KS gap3.301
Triplet en.2.170
Dipole [D]1.891
Dipole vector1.570(x), 0.762(y), -0.727(z)
Packing ratio0.145
InChIKeyBECNSMZMCQWHHQ-UHFFFAOYSA-N
SMILESc1(cc(cc2nn(nc12)C)F)c1ccc(c2cc(co2)SC)s1
CANONICAL SMILESCSc1coc(c1)c1ccc(s1)c1cc(F)cc2c1nn(n2)C
InChIInChI=1S/C16H12FN3OS2/c1-20-18-12-6-9(17)5-11(16(12)19-20)14-3-4-15(23-14)13-7-10(22-2)8-21-13/h3-8H,1-2H3
XC func.B3LYP

DFT-relaxed molecular geometry Download as a xyz file.

2D drawing by rdkit

Back to the list