Geometry & MOs

Info

ID:	16861
PubChem CID:	477835
Reduced:	N5O6S6C14H17 (1)
Stoich.:	A5B6C6D14E17 (1)
Weight, g/mol:	542.95031
ΔH_f, kcal/mol:	-119.9
Dipole, Da:	2.64
IP(EA), eV:	-8.98(-2.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methoxy-2-oxoethyl)sulfanyl-N-[4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-5-[[(2-methoxy-2-oxoethyl)sulfanyl-sulfanylmethylidene]amino]-1,2,4-triazol-3-yl]methanimidothioic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC(=O)CSC(=NC1=NN=C(N1C(=S)SCC(=O)OC)N=C(S)SCC(=O)OC)S

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC(=O)CSC(=NC1=NN=C(N1C(=S)SCC(=O)OC)N=C(S)SCC(=O)OC)S

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):