Geometry & MOs

Info

ID:	433677
PubChem CID:	135173817
Reduced:	ClON8C36H41 (1)
Stoich.:	ABC8D36E41 (1)
Weight, g/mol:	244.149701
ΔH_f, kcal/mol:	64.56
Dipole, Da:	6.98
IP(EA), eV:	-8.08(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one

Drug info:

PubChemData

Smile

CCCN(CC)CC1=CN=C2C(=C1)C=CN=C2NC3=CC=CC(=C3C)C4=C(C(=CC=C4)NC(=O)C5=NC6=C(N5C)CCN(C6)C)Cl

DOS

IR

Vibrations