thianthrene-5,10-diium

C12H10S2+2 — CID 166447083

IUPACthianthrene-5,10-diium
SMILESc1ccc2c(c1)[SH+]c1ccccc1[SH+]2
InChIInChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H/p+2
InChIKeyGVIJJXMXTUZIOD-UHFFFAOYSA-P
MW218.35 g/mol
LogP2.47
Rot. Bonds

About thianthrene-5,10-diium

thianthrene-5,10-diium (PubChem CID 166447083) has the molecular formula C12H10S2+2 and a molecular weight of 218.35 g/mol. Its IUPAC name is thianthrene-5,10-diium.

Molecular Properties

Compound Namethianthrene-5,10-diium
PubChem CID166447083
Molecular FormulaC12H10S2+2
Molecular Weight218.35 g/mol
Exact Mass218.02
IUPAC Namethianthrene-5,10-diium
SMILESc1ccc2c(c1)[SH+]c1ccccc1[SH+]2
InChIInChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H/p+2
InChIKeyGVIJJXMXTUZIOD-UHFFFAOYSA-P
XLogP2.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thianthrene-5,10-diium?
The IUPAC name of thianthrene-5,10-diium (CID 166447083) is thianthrene-5,10-diium.
What is the SMILES notation for thianthrene-5,10-diium?
The canonical SMILES for thianthrene-5,10-diium is c1ccc2c(c1)[SH+]c1ccccc1[SH+]2.
What is the InChIKey of thianthrene-5,10-diium?
The InChIKey is GVIJJXMXTUZIOD-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H/p+2.
What are the key properties of thianthrene-5,10-diium?
thianthrene-5,10-diium has a molecular weight of 218.35 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for thianthrene-5,10-diium is sourced from PubChem (CID 166447083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).