1-sulfanylanthracene-9,10-dione

C14H8O2S — CID 22806

IUPAC1-sulfanylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(S)cccc21
InChIInChI=1S/C14H8O2S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)17/h1-7,17H
InChIKeyYHCIQYSVFONICB-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.75
Rot. Bonds

About 1-sulfanylanthracene-9,10-dione

1-sulfanylanthracene-9,10-dione (PubChem CID 22806) has the molecular formula C14H8O2S and a molecular weight of 240.28 g/mol. Its IUPAC name is 1-sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-sulfanylanthracene-9,10-dione
PubChem CID22806
Molecular FormulaC14H8O2S
Molecular Weight240.28 g/mol
Exact Mass240.02
IUPAC Name1-sulfanylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(S)cccc21
InChIInChI=1S/C14H8O2S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)17/h1-7,17H
InChIKeyYHCIQYSVFONICB-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylanthracene-9,10-dione?
The IUPAC name of 1-sulfanylanthracene-9,10-dione (CID 22806) is 1-sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-sulfanylanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(S)cccc21.
What is the InChIKey of 1-sulfanylanthracene-9,10-dione?
The InChIKey is YHCIQYSVFONICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)17/h1-7,17H.
What are the key properties of 1-sulfanylanthracene-9,10-dione?
1-sulfanylanthracene-9,10-dione has a molecular weight of 240.28 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylanthracene-9,10-dione is sourced from PubChem (CID 22806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).