Geometry & MOs

Info

ID:	399770
PubChem CID:	135042480
Reduced:	NOS2H13C15 (1)
Stoich.:	ABC2D13E15 (1)
Weight, g/mol:	246.125594
ΔH_f, kcal/mol:	52.64
Dipole, Da:	8.85
IP(EA), eV:	-8.14(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-hex-1-ynylphenyl)methyl methyl carbonate

Drug info:

PubChemData

Smile

CSC(=S)/C(=C(/C1=CC=CC=C1)\[O-])/[N+]2=CC=CC=C2

DOS

IR

Vibrations