Geometry & MOs

Info

ID:	159043
PubChem CID:	57244632
Reduced:	N2O12C53H72 (1)
Stoich.:	A2B12C53D72 (1)
Weight, g/mol:	219.951641
ΔH_f, kcal/mol:	-377.91
Dipole, Da:	19.84
IP(EA), eV:	-5.6(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(4-chlorophenyl)methyl] chloromethanethioate

Drug info:

PubChemData

Smile

C[N@@+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C

DOS

IR

Vibrations