Geometry & MOs

Info

ID:	443251
PubChem CID:	135258284
Reduced:	NS5C45H53 (2)
Stoich.:	AB5C45D53 (2)
Weight, g/mol:	186.144222
ΔH_f, kcal/mol:	115.54
Dipole, Da:	2.38
IP(EA), eV:	-8.27(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-6-methyl-1-propan-2-ylsulfanylhept-2-ene

Drug info:

Smile

CCCCCCCCC1=C(SC(=C1)C2=CC3=C(C=C2)SC4=C3C=C(C=C4)C(C)(C)C)C5=CC=C(S5)C6=CC=C(S6)C7=C(C=C(S7)C8=CC=C(C9=NSN=C89)C1=CC(=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=C(C=C(S1)C(C)(C)C)CCCCCCCC)CCCCCCCC)CCCCCCCC

DOS

IR

Vibrations