Geometry & MOs

Info

ID:	146730
PubChem CID:	53739331
Reduced:	ClS2N3C16H16 (1)
Stoich.:	AB2C3D16E16 (1)
Weight, g/mol:	346.079429
ΔH_f, kcal/mol:	59.9
Dipole, Da:	1.97
IP(EA), eV:	-8.73(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(4-chlorophenyl)-2,2-dimethyl-1,2lambda4-benzoxathiin-3-yl]prop-2-en-1-ol

Drug info:

PubChemData

Smile

CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)SCCCl

DOS

IR

Vibrations