Geometry & MOs

Info

ID:

182936

PubChem CID:

76958630

Reduced:

SF2N3O4C17H17 (2)

Stoich.:

AB2C3D4E17F17 (2)

Weight, g/mol:

3715.945904

ΔHf, kcal/mol:

-334.1

Dipole, Da:

8.68

IP(EA), eV:

-8.3(-0.86)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

(2S,2'R,3aS,6aS)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2S,2'R,3aS,6aR)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2S,2'S,3aS,6aS)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2R,2'R,3aS,6aS)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2S,2'R,3aR,6aS)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2S,2'S,3aS,6aR)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2R,2'R,3aS,6aR)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2S,2'R,3aR,6aR)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2R,2'S,3aS,6aS)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2S,2'S,3aR,6aS)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2R,2'R,3aR,6aS)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2R,2'S,3aS,6aR)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2S,2'S,3aR,6aR)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2R,2'R,3aR,6aR)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2R,2'S,3aR,6aS)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane];(2R,2'S,3aR,6aR)-2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane]

Drug info:

PubChemData

Smile

CN1C2=C(C=CC(=C2)OC(F)F)N=C1[S@](=O)CC3=NC=CC(=C3OC)OC.CN1C2=C(C=CC(=C2)OC(F)F)N=C1[S@@](=O)CC3=NC=CC(=C3OC)OC

DOS

IR

Vibrations