Geometry & MOs

Info

ID:	11506
PubChem CID:	116614
Reduced:	NOSC19H19 (1)
Stoich.:	ABCD19E19 (1)
Weight, g/mol:	309.118735
ΔH_f, kcal/mol:	20.84
Dipole, Da:	2.92
IP(EA), eV:	-9.65(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-(4-cyanophenyl) 4-pentylbenzenecarbothioate

Drug info:

PubChemData

Smile

CCCCCC1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)C#N

DOS

IR

Vibrations