Geometry & MOs

Info

ID:	150991
PubChem CID:	53790688
Reduced:	OF3C25H35 (1)
Stoich.:	AB3C25D35 (1)
Weight, g/mol:	179.076871
ΔH_f, kcal/mol:	-231.71
Dipole, Da:	3.48
IP(EA), eV:	-9.51(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-methylphenyl)propanethioamide

Drug info:

PubChemData

Smile

CCC1CCC(CC1)C2CCC(CC2)CC=CCC3=CC=C(C=C3)OC(F)(F)F

DOS

IR

Vibrations