Geometry & MOs

Info

ID:	288526
PubChem CID:	104318663
Reduced:	OSC12H18 (1)
Stoich.:	ABC12D18 (1)
Weight, g/mol:	201.093583
ΔH_f, kcal/mol:	-57.97
Dipole, Da:	0.63
IP(EA), eV:	-8.51(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)SCCC(C)O

DOS

IR

Vibrations