Geometry & MOs

Info

ID:	407767
PubChem CID:	135080522
Reduced:	BPO2C8H17 (1)
Stoich.:	ABC2D8E17 (1)
Weight, g/mol:	240.064257
ΔH_f, kcal/mol:	-14.72
Dipole, Da:	3.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755007
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S)-2-[(1S)-1-phenylethyl]-1,3-dithiane 1-oxide

Drug info:

PubChemData

Smile

[B][P+](C=C(C)C)(OCC)OCC

DOS

IR

Vibrations