Geometry & MOs

Info

ID:	271618
PubChem CID:	103685910
Reduced:	S2N3C13H17 (1)
Stoich.:	A2B3C13D17 (1)
Weight, g/mol:	299.074678
ΔH_f, kcal/mol:	82.88
Dipole, Da:	4.16
IP(EA), eV:	-8.54(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine

Drug info:

PubChemData

Smile

CC1=CN2C(=C(N=C2S1)C)CNCCSCC#C

DOS

IR

Vibrations