Geometry & MOs

Info

ID:	393660
PubChem CID:	135021447
Reduced:	NSO2C27H29 (1)
Stoich.:	ABC2D27E29 (1)
Weight, g/mol:	323.072848
ΔH_f, kcal/mol:	8.68
Dipole, Da:	7.3
IP(EA), eV:	-8.86(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(4-nitrophenyl)phenyl]methylsulfanyl]pyrimidine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](C=C2)C3=CC=CC=C3C#CC4=CCCCC4

DOS

IR

Vibrations