Geometry & MOs

Info

ID:	382073
PubChem CID:	134972994
Reduced:	NO3C30H33 (1)
Stoich.:	AB3C30D33 (1)
Weight, g/mol:	212.123486
ΔH_f, kcal/mol:	-4.16
Dipole, Da:	3.03
IP(EA), eV:	-7.9(0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,2-dimethyl-5-(3-methylbut-3-enyl)thian-4-one

Drug info:

PubChemData

Smile

CC1=CC[C@H]2N1[C@H]([C@H]([C@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)COCC5=CC=CC=C5

DOS

IR

Vibrations