Geometry & MOs

Info

ID:	204900
PubChem CID:	80027626
Reduced:	ClNSO4C13H16 (1)
Stoich.:	ABCD4E13F16 (1)
Weight, g/mol:	314.147114
ΔH_f, kcal/mol:	-84.62
Dipole, Da:	4.16
IP(EA), eV:	-9.25(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3-dimethylbutane-1-thiol

Drug info:

PubChemData

Smile

C1COCCC1(COC2=C(C=CC(=C2)Cl)[N+](=O)[O-])CS

DOS

IR

Vibrations