Geometry & MOs

Info

ID:	325677
PubChem CID:	126684441
Reduced:	SN5O5C21H25 (1)
Stoich.:	AB5C5D21E25 (1)
Weight, g/mol:	168.097272
ΔH_f, kcal/mol:	-124.21
Dipole, Da:	4.69
IP(EA), eV:	-8.14(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,1-dimethyl-2,3,4,7a-tetrahydrocyclopenta[b]thiopyran

Drug info:

PubChemData

Smile

CC[C@@H](COS(=O)(=O)N)[C@H](CN1C=CC2=C(N=CN=C21)C3=CC4=C(N3)C=C(C=C4)OC)O

DOS

IR

Vibrations