Geometry & MOs

Info

ID:	302096
PubChem CID:	124349503
Reduced:	ClSN2O4C18H25 (1)
Stoich.:	ABC2D4E18F25 (1)
Weight, g/mol:	400.122356
ΔH_f, kcal/mol:	-157.55
Dipole, Da:	4.5
IP(EA), eV:	-8.98(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

Drug info:

PubChemData

Smile

CC(C)CCN1CC(=O)N([C@H]2[C@H]1CS(=O)(=O)C2)C3=CC(=C(C=C3)OC)Cl

DOS

IR

Vibrations