Geometry & MOs

Info

ID:	33406
PubChem CID:	7886300
Reduced:	FO2S2N4H17C19 (1)
Stoich.:	AB2C2D4E17F19 (1)
Weight, g/mol:	397.091869
ΔH_f, kcal/mol:	-36.72
Dipole, Da:	2.16
IP(EA), eV:	-8.95(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]phenyl]acetamide

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3=C(S2)N=CN=C3SCC(=O)NNC(=O)C4=CC=CC=C4F

DOS

IR

Vibrations