Geometry & MOs

Info

ID:	407091
PubChem CID:	135079316
Reduced:	BNSF4C13H16 (1)
Stoich.:	ABCD4E13F16 (1)
Weight, g/mol:	217.092521
ΔH_f, kcal/mol:	-267.62
Dipole, Da:	26.75
IP(EA), eV:	-10.52(-3.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,3-dimethylbut-1-ynyl benzenecarboximidothioate

Drug info:

PubChemData

Smile

[B-](F)(F)(F)F.CC(C)(C)C#CSC(=[NH2+])C1=CC=CC=C1

DOS

IR

Vibrations