Geometry & MOs

Info

ID:	216480
PubChem CID:	85086296
Reduced:	ON4C15H20 (1)
Stoich.:	AB4C15D20 (1)
Weight, g/mol:	272.10823
ΔH_f, kcal/mol:	25.95
Dipole, Da:	9.21
IP(EA), eV:	-8.61(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-methylphenyl)sulfonylmethyl]pentane-1,3-diol

Drug info:

PubChemData

Smile

CC(C)C1=NN2C(=C1)N=CC(=C2C=CN(C)C)C(=O)C

DOS

IR

Vibrations