Geometry & MOs

Info

ID:	446994
PubChem CID:	135279388
Reduced:	SN2O5C25H29 (1)
Stoich.:	AB2C5D25E29 (1)
Weight, g/mol:	276.154787
ΔH_f, kcal/mol:	-72.49
Dipole, Da:	6.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.858126
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[(3E)-hexa-1,3-dien-2-yl]-3,5-dimethylphenoxy]propane-1-thiol

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C(=C)/C=C/CNC2=CN=C(C=C2)[C@H]3CC3C(=O)O)C)OCCCS(=O)[O-]

DOS

IR

Vibrations