Geometry & MOs

Info

ID:	193907
PubChem CID:	78454883
Reduced:	SN2O3C9H17 (1)
Stoich.:	AB2C3D9E17 (1)
Weight, g/mol:	232.088164
ΔH_f, kcal/mol:	-113.14
Dipole, Da:	3.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756548
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-(2-methylsulfanylacetyl)piperazine-2-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1CN(CC[NH2+]1)C(=O)CSC

DOS

IR

Vibrations