Geometry & MOs

Info

ID:	433473
PubChem CID:	135173610
Reduced:	N7O7H41C44 (1)
Stoich.:	A7B7C41D44 (1)
Weight, g/mol:	311.101371
ΔH_f, kcal/mol:	-122.42
Dipole, Da:	4.17
IP(EA), eV:	-8.46(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[(4-methylphenyl)sulfanyloxymethyl]thian-1-ylidene]acetamide

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)OCCOCCN4CCN(CC4)C5=CC=C(C=C5)N6C=C(C(=N6)C7=CC=NC=C7)C8=CC9=C(C=C8)C(=O)CC9

DOS

IR

Vibrations