1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione

C17H10N2O2S — CID 67588051

IUPAC1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Sc3ncc[nH]3)cccc21
InChIInChI=1S/C17H10N2O2S/c20-15-10-4-1-2-5-11(10)16(21)14-12(15)6-3-7-13(14)22-17-18-8-9-19-17/h1-9H,(H,18,19)
InChIKeyYPTHXWGTJOOIRK-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.34
Rot. Bonds2

About 1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione

1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione (PubChem CID 67588051) has the molecular formula C17H10N2O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione
PubChem CID67588051
Molecular FormulaC17H10N2O2S
Molecular Weight306.35 g/mol
Exact Mass306.05
IUPAC Name1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Sc3ncc[nH]3)cccc21
InChIInChI=1S/C17H10N2O2S/c20-15-10-4-1-2-5-11(10)16(21)14-12(15)6-3-7-13(14)22-17-18-8-9-19-17/h1-9H,(H,18,19)
InChIKeyYPTHXWGTJOOIRK-UHFFFAOYSA-N
XLogP3.34
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
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 1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione?
The IUPAC name of 1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione (CID 67588051) is 1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione.
What is the SMILES notation for 1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione?
The canonical SMILES for 1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Sc3ncc[nH]3)cccc21.
What is the InChIKey of 1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione?
The InChIKey is YPTHXWGTJOOIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O2S/c20-15-10-4-1-2-5-11(10)16(21)14-12(15)6-3-7-13(14)22-17-18-8-9-19-17/h1-9H,(H,18,19).
What are the key properties of 1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione?
1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione has a molecular weight of 306.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylsulfanyl)anthracene-9,10-dione is sourced from PubChem (CID 67588051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).