Geometry & MOs

Info

ID:	391574
PubChem CID:	135006620
Reduced:	NOC21H28 (1)
Stoich.:	ABC21D28 (1)
Weight, g/mol:	272.181001
ΔH_f, kcal/mol:	10.35
Dipole, Da:	3.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.997507
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E,4S)-4-hexylsulfanyl-5-methylhex-2-enoate

Drug info:

PubChemData

Smile

CC1=C(CC(=C(C1)C2CC2)C(=[N+](C)C)C3=CC=C(C=C3)OC)C

DOS

IR

Vibrations