Geometry & MOs

Info

ID:	160171
PubChem CID:	57304901
Reduced:	O2H29C38 (1)
Stoich.:	A2B29C38 (1)
Weight, g/mol:	221.123821
ΔH_f, kcal/mol:	92.09
Dipole, Da:	0.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.664380
Charge, e:	0

Chem-info

IUPAC name:

[3-(piperidin-1-ylmethyl)phenyl]methanethiol

Drug info:

PubChemData

Smile

CC(=CC=C1C=C(OC(=C1)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=[O+]C(=C4)C5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations