Geometry & MOs

Info

ID:	403353
PubChem CID:	135059850
Reduced:	OSC9H13 (2)
Stoich.:	ABC9D13 (2)
Weight, g/mol:	331.033686
ΔH_f, kcal/mol:	-74.21
Dipole, Da:	0.53
IP(EA), eV:	-8.06(0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(1,3-dithiolan-2-yl)phenyl]-(4-nitrophenyl)methanone

Drug info:

PubChemData

Smile

CC1(C(CCC12SCCS2)(C)C3=C(C=CC(=C3)OC)OC)C

DOS

IR

Vibrations