Geometry & MOs

Info

ID:	303885
PubChem CID:	124490658
Reduced:	NSO2C15H17 (1)
Stoich.:	ABC2D15E17 (1)
Weight, g/mol:	275.098
ΔH_f, kcal/mol:	-59.4
Dipole, Da:	2.4
IP(EA), eV:	-9.07(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

COC(=O)[C@@H]1CCCC[C@@H]1C2=NC3=CC=CC=C3S2

DOS

IR

Vibrations