Geometry & MOs

Info

ID:	181289
PubChem CID:	76727974
Reduced:	NSO10C31H45 (1)
Stoich.:	ABC10D31E45 (1)
Weight, g/mol:	312.158158
ΔH_f, kcal/mol:	-394.51
Dipole, Da:	9.27
IP(EA), eV:	-9.36(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(3,7-dimethylocta-2,6-dienyl)-1,3-dithian-2-yl]propanal

Drug info:

PubChemData

Smile

CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCCCCCC(=O)N(C)S(=O)(=O)O)O

DOS

IR

Vibrations