Geometry & MOs

Info

ID:	379451
PubChem CID:	134419534
Reduced:	N8O9C41H58 (1)
Stoich.:	A8B9C41D58 (1)
Weight, g/mol:	222.107836
ΔH_f, kcal/mol:	-389.72
Dipole, Da:	6.88
IP(EA), eV:	-8.86(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(2,2-dimethylpropyl)-4-sulfanylphenyl]ethanone

Drug info:

PubChemData

Smile

CC(C)(C)CC(=O)C1=CC(=CC(=C1)COC(CC(C)(C)C)(C2=CC(=CC(=C2)CO)CCOCCN3C(=O)NC(=O)NC3=O)O)CCOCCC4=C(N=C(N=C4N)N)N

DOS

IR

Vibrations