Geometry & MOs

Info

ID:	432391
PubChem CID:	135172524
Reduced:	ClO5N7C38H46 (1)
Stoich.:	AB5C7D38E46 (1)
Weight, g/mol:	184.128572
ΔH_f, kcal/mol:	-156.52
Dipole, Da:	7.03
IP(EA), eV:	-8.28(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3,6,6-trimethyl-4-methylidenehept-2-ene-2-thiol

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC(=O)C2=CC(=CN(C2)C)CN3CC[C@H](C3)O)C4=C(C(=CC=C4)NC(=O)C5=NC6=C(N5C)CCN(C6)C(=O)OC(C)(C)C)Cl

DOS

IR

Vibrations