Geometry & MOs

Info

ID:	33536
PubChem CID:	7886872
Reduced:	NOSH8C9 (2)
Stoich.:	ABCD8E9 (2)
Weight, g/mol:	358.060984
ΔH_f, kcal/mol:	5.94
Dipole, Da:	4.87
IP(EA), eV:	-8.7(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-(4-fluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)CSC2=NC=NC3=C2C4=C(S3)CCC4

DOS

IR

Vibrations