Geometry & MOs

Info

ID:	406211
PubChem CID:	135076873
Reduced:	NPO2C25H28 (1)
Stoich.:	ABC2D25E28 (1)
Weight, g/mol:	386.191566
ΔH_f, kcal/mol:	-76.59
Dipole, Da:	4.61
IP(EA), eV:	-8.91(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(4-tert-butylphenyl)methyl] (E)-5-(1-methyl-2,6-dioxocyclohexyl)pent-2-enethioate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)P(=O)(C2=CC(=CC(=C2)C)C)/N=C(\C)/C3=CC=C(C=C3)OC)C

DOS

IR

Vibrations