Geometry & MOs

Info

ID:	52470
PubChem CID:	12015337
Reduced:	NSO5C17H21 (1)
Stoich.:	ABC5D17E21 (1)
Weight, g/mol:	157.092521
ΔH_f, kcal/mol:	-162.77
Dipole, Da:	9.04
IP(EA), eV:	-9.15(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

heptan-3-yl thiocyanate

Drug info:

PubChemData

Smile

CC1(OC(C(=O)O1)C2=CC(=C(C=C2)COCCCSC#N)OC)C

DOS

IR

Vibrations