thianthrene-1,4-dione

C12H6O2S2 — CID 141356161

IUPACthianthrene-1,4-dione
SMILESO=c1ccc(=O)c2sc3ccccc3sc1=2
InChIInChI=1S/C12H6O2S2/c13-7-5-6-8(14)12-11(7)15-9-3-1-2-4-10(9)16-12/h1-6H
InChIKeyKDVVWQDFXIXBBR-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.41
Rot. Bonds

About thianthrene-1,4-dione

thianthrene-1,4-dione (PubChem CID 141356161) has the molecular formula C12H6O2S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is thianthrene-1,4-dione.

Molecular Properties

Compound Namethianthrene-1,4-dione
PubChem CID141356161
Molecular FormulaC12H6O2S2
Molecular Weight246.31 g/mol
Exact Mass245.98
IUPAC Namethianthrene-1,4-dione
SMILESO=c1ccc(=O)c2sc3ccccc3sc1=2
InChIInChI=1S/C12H6O2S2/c13-7-5-6-8(14)12-11(7)15-9-3-1-2-4-10(9)16-12/h1-6H
InChIKeyKDVVWQDFXIXBBR-UHFFFAOYSA-N
XLogP2.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thianthrene-1,4-dione?
The IUPAC name of thianthrene-1,4-dione (CID 141356161) is thianthrene-1,4-dione.
What is the SMILES notation for thianthrene-1,4-dione?
The canonical SMILES for thianthrene-1,4-dione is O=c1ccc(=O)c2sc3ccccc3sc1=2.
What is the InChIKey of thianthrene-1,4-dione?
The InChIKey is KDVVWQDFXIXBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O2S2/c13-7-5-6-8(14)12-11(7)15-9-3-1-2-4-10(9)16-12/h1-6H.
What are the key properties of thianthrene-1,4-dione?
thianthrene-1,4-dione has a molecular weight of 246.31 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thianthrene-1,4-dione is sourced from PubChem (CID 141356161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).