Geometry & MOs

Info

ID:	204915
PubChem CID:	80030396
Reduced:	NOSC16H23 (1)
Stoich.:	ABCD16E23 (1)
Weight, g/mol:	333.01466
ΔH_f, kcal/mol:	-49.69
Dipole, Da:	6.68
IP(EA), eV:	-8.47(0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[(4-bromo-3-nitropyrazol-1-yl)methyl]cyclohexyl]methanethiol

Drug info:

PubChemData

Smile

CC1CCC(=O)N(CC1)CC(CS)C2=CC=CC=C2

DOS

IR

Vibrations