Geometry & MOs

Info

ID:	179857
PubChem CID:	76544577
Reduced:	O2N6C17H29 (1)
Stoich.:	A2B6C17D29 (1)
Weight, g/mol:	217.092521
ΔH_f, kcal/mol:	-48.44
Dipole, Da:	4.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.834743
Charge, e:	0

Chem-info

IUPAC name:

(2-ethyl-1-isothiocyanatobut-2-enyl)benzene

Drug info:

PubChemData

Smile

CC(C(C)N(C)C1=[N+](C2C(=N1)N(C(=O)N(C2=O)C)C)CC=C(C)C)N

DOS

IR

Vibrations