Geometry & MOs

Info

ID:	328765
PubChem CID:	126727531
Reduced:	N5O9C40H65 (1)
Stoich.:	A5B9C40D65 (1)
Weight, g/mol:	194.076536
ΔH_f, kcal/mol:	-410.47
Dipole, Da:	3.05
IP(EA), eV:	-9.08(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4-methylphenyl)methylsulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(=C)C)N(C)C

DOS

IR

Vibrations