Geometry & MOs

Info

ID:	436443
PubChem CID:	135202951
Reduced:	O3N4C33H38 (1)
Stoich.:	A3B4C33D38 (1)
Weight, g/mol:	456.184705
ΔH_f, kcal/mol:	-51.43
Dipole, Da:	8.68
IP(EA), eV:	-8.26(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine

Drug info:

PubChemData

Smile

CCN(CC)CCOC1=CC2=C(C=C1)C(=O)C3=C(C2C)N(C4=C3C=CC(=C4)N(C)C(=O)NCC5=CC=CC=C5)C

DOS

IR

Vibrations