Geometry & MOs

Info

ID:	229922
PubChem CID:	87569521
Reduced:	NO2C23H27 (1)
Stoich.:	AB2C23D27 (1)
Weight, g/mol:	551.852655
ΔH_f, kcal/mol:	26.28
Dipole, Da:	8.07
IP(EA), eV:	-8.11(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-(sulfanylmethylsulfanyl)-1,3-dithian-4-yl]-[1,3,3-tris(sulfanylmethylsulfanyl)propylsulfanyl]methanethiol

Drug info:

PubChemData

Smile

C[C@]12CCC(=O)C=C1/C(=C\O)/C[C@@H]3[C@H]2CC[C@]4([C@H]3C(=C)C(=C)C4C#N)C

DOS

IR

Vibrations