Geometry & MOs

Info

ID:

390633

PubChem CID:

135000078

Reduced:

BOC25H30 (2)

Stoich.:

ABC25D30 (2)

Weight, g/mol:

339.165686

ΔHf, kcal/mol:

-67.2

Dipole, Da:

1.26

IP(EA), eV:

 -8.97(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C2=CC=CC=C2)C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)/C(=C/CB([C@H]6C[C@H]7C[C@@H]([C@@H]6C)C7(C)C)[C@H]8C[C@H]9C[C@@H]([C@@H]8C)C9(C)C)/C

DOS

IR

Vibrations