Geometry & MOs

Info

ID:	398131
PubChem CID:	135031921
Reduced:	NSO3C24H31 (1)
Stoich.:	ABC3D24E31 (1)
Weight, g/mol:	250.102751
ΔH_f, kcal/mol:	-82.79
Dipole, Da:	6.44
IP(EA), eV:	-8.56(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(1R,2R)-2-hydroxycycloheptyl] benzenecarbothioate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(CCC(=C)C)C(=C(C)C)CC2=CC=C(C=C2)OC

DOS

IR

Vibrations