Geometry & MOs

Info

ID:

33674

PubChem CID:

7887428

Reduced:

OS2N4C17H25 (1)

Stoich.:

AB2C4D17E25 (1)

Weight, g/mol:

346.060984

ΔHf, kcal/mol:

3.82

Dipole, Da:

10.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756003

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C(=O)[C@H](C)SC2=NC=NC3=C2C(=C(S3)C)C

DOS

IR

Vibrations