Geometry & MOs

Info

ID:	192454
PubChem CID:	78271058
Reduced:	FON2S2H13C16 (1)
Stoich.:	ABC2D2E13F16 (1)
Weight, g/mol:	384.05779
ΔH_f, kcal/mol:	-10.47
Dipole, Da:	4.96
IP(EA), eV:	-8.99(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,9a-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3C(=NC(=S)N(C3=O)C4=CC=CC=C4F)S2

DOS

IR

Vibrations