Geometry & MOs

Info

ID:	432148
PubChem CID:	135172280
Reduced:	ClO2N3C28H32 (1)
Stoich.:	AB2C3D28E32 (1)
Weight, g/mol:	185.048605
ΔH_f, kcal/mol:	-37.49
Dipole, Da:	4.69
IP(EA), eV:	-8.3(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methylsulfanyl-3-(trifluoromethyl)pyrrolidine

Drug info:

PubChemData

Smile

CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)C3=CC=CC=C3C(=O)O)NC4=NC(=CC=C4)Cl

DOS

IR

Vibrations