Geometry & MOs

Info

ID:	214271
PubChem CID:	84974856
Reduced:	BrSO2N3C14H19 (1)
Stoich.:	ABC2D3E14F19 (1)
Weight, g/mol:	364.068213
ΔH_f, kcal/mol:	-20.89
Dipole, Da:	8.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.778359
Charge, e:	0

Chem-info

IUPAC name:

1-(5-chlorothiophen-2-yl)sulfonyl-4-(oxan-2-ylmethyl)piperazine

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)S(=O)(=O)N2CC[NH+](CC2)C(C)C#N)Br

DOS

IR

Vibrations