Geometry & MOs

Info

ID:	401642
PubChem CID:	135051970
Reduced:	BrS2N3C6H12 (1)
Stoich.:	AB2C3D6E12 (1)
Weight, g/mol:	311.082744
ΔH_f, kcal/mol:	34.69
Dipole, Da:	4.6
IP(EA), eV:	-7.52(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4,4-dimethyl-1-(3-nitrophenyl)pent-2-ynyl] methanesulfonate

Drug info:

PubChemData

Smile

CN(C)C1=NC(=[N+](C)C)SS1.[Br-]

DOS

IR

Vibrations