Geometry & MOs

Info

ID:	397682
PubChem CID:	135030572
Reduced:	O3Cl8C13H13 (1)
Stoich.:	A3B8C13D13 (1)
Weight, g/mol:	204.100643
ΔH_f, kcal/mol:	-157.16
Dipole, Da:	5.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757309
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-butyl-4,4-dimethyl-1,3-dithiane

Drug info:

PubChemData

Smile

C[C@]12[C@H]3CC[C@@H]([C@H]1O[C@]2(O[C@H](C3)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)O[C-](Cl)Cl

DOS

IR

Vibrations