Geometry & MOs

Info

ID:	338184
PubChem CID:	127258876
Reduced:	SNa2N3O8C18H25 (1)
Stoich.:	AB2C3D8E18F25 (1)
Weight, g/mol:	243.009633
ΔH_f, kcal/mol:	-448.81
Dipole, Da:	8.81
IP(EA), eV:	-8.72(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(trifluoromethylsulfanyl)phenyl]methanamine;hydrochloride

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O.C(=O)([O-])[O-].[Na+].[Na+]

DOS

IR

Vibrations