Geometry & MOs

Info

ID:

40070

PubChem CID:

8143522

Reduced:

SN5C12H16 (1)

Stoich.:

AB5C12D16 (1)

Weight, g/mol:

261.104817

ΔHf, kcal/mol:

123.6

Dipole, Da:

11.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.909425

Charge, e:

 0

Chem-info

IUPAC name:

1-phenyl-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)N(N=N2)C3=CC=CC=C3

DOS

IR

Vibrations