Geometry & MOs

Info

ID:	435675
PubChem CID:	135192137
Reduced:	ON6C31H36 (1)
Stoich.:	AB6C31D36 (1)
Weight, g/mol:	308.159872
ΔH_f, kcal/mol:	56.92
Dipole, Da:	5.6
IP(EA), eV:	-8.36(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C)C1=CN(C(=C)C(C1)C(=O)NC2=CCC(C=C2)(C)C3=CN(C4=NC=NC(=C34)N)C)C5=CC=CC=C5

DOS

IR

Vibrations