Geometry & MOs

Info

ID:	33433
PubChem CID:	7886442
Reduced:	OS2N4C19H24 (1)
Stoich.:	AB2C4D19E24 (1)
Weight, g/mol:	415.118833
ΔH_f, kcal/mol:	1.25
Dipole, Da:	5.3
IP(EA), eV:	-8.67(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@](C)(C#N)C(C)C)SC1=NC=NC2=C1C3=C(S2)CCCC3

DOS

IR

Vibrations