Geometry & MOs

Info

ID:	391885
PubChem CID:	135010577
Reduced:	SH10C13 (1)
Stoich.:	AB10C13 (1)
Weight, g/mol:	368.165745
ΔH_f, kcal/mol:	101.72
Dipole, Da:	1.06
IP(EA), eV:	-8.76(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC#CC2=CSC=C2

DOS

IR

Vibrations