Geometry & MOs

Info

ID:	230381
PubChem CID:	87570755
Reduced:	OSN3C24H39 (1)
Stoich.:	ABC3D24E39 (1)
Weight, g/mol:	221.05105
ΔH_f, kcal/mol:	-52.61
Dipole, Da:	5.41
IP(EA), eV:	-8.48(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(4-isothiocyanatophenyl)propanoate

Drug info:

PubChemData

Smile

CC(CCN)N1CCC(CC1)N(CC2=CC=CC=C2)C(=O)C(C3CCCCC3)S

DOS

IR

Vibrations