Geometry & MOs

Info

ID:	125238
PubChem CID:	50916367
Reduced:	NS2C20H25 (1)
Stoich.:	AB2C20D25 (1)
Weight, g/mol:	375.132671
ΔH_f, kcal/mol:	59.47
Dipole, Da:	1.45
IP(EA), eV:	-8.65(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-cyclohexylhept-2-ynylsulfonyl)-1,3-benzothiazole

Drug info:

PubChemData

Smile

CCCCC#CC(C1CCCCC1)SC2=NC3=CC=CC=C3S2

DOS

IR

Vibrations