Geometry & MOs

Info

ID:	36939
PubChem CID:	8015111
Reduced:	SN2C13H20 (1)
Stoich.:	AB2C13D20 (1)
Weight, g/mol:	322.113984
ΔH_f, kcal/mol:	-6.45
Dipole, Da:	6.0
IP(EA), eV:	-8.39(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(E)-2-(4-methylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[C@H](C)NC(=S)NC1=C(C=CC(=C1)C)C

DOS

IR

Vibrations