Geometry & MOs

Info

ID:	234584
PubChem CID:	92303115
Reduced:	SN2C10H12 (2)
Stoich.:	AB2C10D12 (2)
Weight, g/mol:	394.207885
ΔH_f, kcal/mol:	88.79
Dipole, Da:	5.88
IP(EA), eV:	-8.56(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,7R)-7-(2-methylbutan-2-yl)-2-[(Z)-1-phenylprop-1-en-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCC(C)(C)[C@@H]1CCC2=C(C1)C3=C(N=CN=C3S2)N/N=C/C4=CC=CS4

DOS

IR

Vibrations