oxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione)

C6H6N4O4S6 — CID 22757087

IUPACoxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione)
SMILESO=C(O)C(=O)O.S=c1[nH][nH]c(=S)s1.S=c1[nH][nH]c(=S)s1
InChIInChI=1S/2C2H2N2S3.C2H2O4/c2*5-1-3-4-2(6)7-1;3-1(4)2(5)6/h2*(H,3,5)(H,4,6);(H,3,4)(H,5,6)
InChIKeyZZGKSLUBNYPYFR-UHFFFAOYSA-N
MW390.54 g/mol
LogP2.88
Rot. Bonds

About oxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione)

oxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione) (PubChem CID 22757087) has the molecular formula C6H6N4O4S6 and a molecular weight of 390.54 g/mol. Its IUPAC name is oxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione).

Molecular Properties

Compound Nameoxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione)
PubChem CID22757087
Molecular FormulaC6H6N4O4S6
Molecular Weight390.54 g/mol
Exact Mass389.87
IUPAC Nameoxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione)
SMILESO=C(O)C(=O)O.S=c1[nH][nH]c(=S)s1.S=c1[nH][nH]c(=S)s1
InChIInChI=1S/2C2H2N2S3.C2H2O4/c2*5-1-3-4-2(6)7-1;3-1(4)2(5)6/h2*(H,3,5)(H,4,6);(H,3,4)(H,5,6)
InChIKeyZZGKSLUBNYPYFR-UHFFFAOYSA-N
XLogP2.88
TPSA137.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.54
LogP ≤ 52.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione)?
The IUPAC name of oxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione) (CID 22757087) is oxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione).
What is the SMILES notation for oxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione)?
The canonical SMILES for oxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione) is O=C(O)C(=O)O.S=c1[nH][nH]c(=S)s1.S=c1[nH][nH]c(=S)s1.
What is the InChIKey of oxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione)?
The InChIKey is ZZGKSLUBNYPYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H2N2S3.C2H2O4/c2*5-1-3-4-2(6)7-1;3-1(4)2(5)6/h2*(H,3,5)(H,4,6);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione)?
oxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione) has a molecular weight of 390.54 g/mol, XLogP of 2.88, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;bis(1,3,4-thiadiazolidine-2,5-dithione) is sourced from PubChem (CID 22757087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).