Geometry & MOs

Info

ID:	45327
PubChem CID:	10511282
Reduced:	O2N3C7H9 (1)
Stoich.:	A2B3C7D9 (1)
Weight, g/mol:	167.98159
ΔH_f, kcal/mol:	-48.76
Dipole, Da:	5.78
IP(EA), eV:	-9.68(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-isothiocyanatobuta-1,3-dien-2-yl thiocyanate

Drug info:

PubChemData

Smile

C1=CN=C(N=C1)NCCC(=O)O

DOS

IR

Vibrations