Geometry & MOs

Info

ID:	204371
PubChem CID:	79955707
Reduced:	SN2C17H24 (1)
Stoich.:	AB2C17D24 (1)
Weight, g/mol:	344.04456
ΔH_f, kcal/mol:	13.33
Dipole, Da:	6.71
IP(EA), eV:	-8.31(0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-bromo-5-methoxyphenyl)methyl]-4,4-dimethylthian-3-ol

Drug info:

PubChemData

Smile

CC1(CC(CSC1)NC2=CC=C(C=C2)C(C)(C)C#N)C

DOS

IR

Vibrations