Geometry & MOs

Info

ID:	80937
PubChem CID:	49853958
Reduced:	N2O9H38C40 (1)
Stoich.:	A2B9C38D40 (1)
Weight, g/mol:	243.988027
ΔH_f, kcal/mol:	-276.09
Dipole, Da:	4.37
IP(EA), eV:	-9.74(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-4-chloro-3-(chloromethylidene)-6-methyl-4H-thiochromene

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H]([C@@](C1C[C@@H]([C@@]3(C2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C6=CC=C(C=C6)C#N)(C)COC(=O)C7=CC=CC=C7)O

DOS

IR

Vibrations