Geometry & MOs

Info

ID:	317221
PubChem CID:	126634409
Reduced:	ClNO2S2H3C4 (1)
Stoich.:	ABC2D2E3F4 (1)
Weight, g/mol:	230.134051
ΔH_f, kcal/mol:	-10.7
Dipole, Da:	3.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.855182
Charge, e:	0

Chem-info

IUPAC name:

1-(butylsulfanylmethyl)cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)Cl)S(=O)[O-]

DOS

IR

Vibrations