Geometry & MOs

Info

ID:	432029
PubChem CID:	135172161
Reduced:	ClN3O3C27H38 (1)
Stoich.:	AB3C3D27E38 (1)
Weight, g/mol:	139.04557
ΔH_f, kcal/mol:	-127.73
Dipole, Da:	1.83
IP(EA), eV:	-8.51(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-2-methylidenethiolane-3-carbonitrile

Drug info:

PubChemData

Smile

CCOC(=O)CC(C)(C)C1=CC(=C(C=C1)N(CC(C)C)C2CCOCC2)NC3=NC=C(C=C3)Cl

DOS

IR

Vibrations