Geometry & MOs

Info

ID:	33399
PubChem CID:	7886256
Reduced:	OF2N2S2H14C18 (1)
Stoich.:	AB2C2D2E14F18 (1)
Weight, g/mol:	384.09662
ΔH_f, kcal/mol:	-56.32
Dipole, Da:	2.24
IP(EA), eV:	-8.9(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-methoxy-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3=C(S2)N=CN=C3SCC(=O)C4=CC(=C(C=C4)F)F

DOS

IR

Vibrations