Geometry & MOs

Info

ID:	433673
PubChem CID:	135173813
Reduced:	SN4O4C24H36 (1)
Stoich.:	AB4C4D24E36 (1)
Weight, g/mol:	186.107836
ΔH_f, kcal/mol:	-154.88
Dipole, Da:	6.66
IP(EA), eV:	-9.04(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-tert-butyl-5-methylthian-2-one

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC([C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N(C)C(C)O)O)O

DOS

IR

Vibrations