Geometry & MOs

Info

ID:	430427
PubChem CID:	135170491
Reduced:	N3O4S4C20H29 (1)
Stoich.:	A3B4C4D20E29 (1)
Weight, g/mol:	503.104091
ΔH_f, kcal/mol:	-112.43
Dipole, Da:	6.98
IP(EA), eV:	-8.51(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-acetamido-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene;1-isothiocyanato-4-[(R)-methylsulfinyl]butane

Drug info:

PubChemData

Smile

CC(=O)N[C@@H](CS)C(=O)O.CS(=O)CCCCN=C=S.C1=CC=C(C=C1)CCN=C=S

DOS

IR

Vibrations