Geometry & MOs

Info

ID:	393115
PubChem CID:	135019448
Reduced:	ON2C22H22 (1)
Stoich.:	AB2C22D22 (1)
Weight, g/mol:	298.102751
ΔH_f, kcal/mol:	39.31
Dipole, Da:	3.34
IP(EA), eV:	-8.66(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[(S)-hydroxy-(4-phenylphenyl)methyl]thian-4-one

Drug info:

PubChemData

Smile

CC1=C(C[C@]2(C=NN(C2=O)C3=CC=CC=C3)[C@@H](C1)C4=CC=CC=C4)C

DOS

IR

Vibrations