Geometry & MOs

Info

ID:	3929
PubChem CID:	10454
Reduced:	NO2S2C5H9 (1)
Stoich.:	AB2C2D5E9 (1)
Weight, g/mol:	179.007471
ΔH_f, kcal/mol:	-60.15
Dipole, Da:	4.29
IP(EA), eV:	-8.98(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-isothiocyanato-3-methylsulfonylpropane

Drug info:

PubChemData

Smile

CS(=O)(=O)CCCN=C=S

DOS

IR

Vibrations