Geometry & MOs

Info

ID:	435679
PubChem CID:	135192144
Reduced:	SC22H26 (1)
Stoich.:	AB22C26 (1)
Weight, g/mol:	336.191172
ΔH_f, kcal/mol:	13.47
Dipole, Da:	1.92
IP(EA), eV:	-8.2(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3S)-3-(3-butylphenyl)-1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiole

Drug info:

PubChemData

Smile

CCCC1=CC(=CC=C1)[C@@H]2[C@@H]([C@@H](C3C2SC4=CC=CC=C34)C)C

DOS

IR

Vibrations