6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione

C20H14O4S2 — CID 70940434

IUPAC6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione
SMILESCSc1cc2c(O)c3c(c(O)c2cc1SC)C(=O)c1ccccc1C3=O
InChIInChI=1S/C20H14O4S2/c1-25-13-7-11-12(8-14(13)26-2)20(24)16-15(19(11)23)17(21)9-5-3-4-6-10(9)18(16)22/h3-8,23-24H,1-2H3
InChIKeyITBOZTILBWQJQS-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.47
Rot. Bonds2

About 6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione

6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione (PubChem CID 70940434) has the molecular formula C20H14O4S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione.

Molecular Properties

Compound Name6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione
PubChem CID70940434
Molecular FormulaC20H14O4S2
Molecular Weight382.46 g/mol
Exact Mass382.03
IUPAC Name6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione
SMILESCSc1cc2c(O)c3c(c(O)c2cc1SC)C(=O)c1ccccc1C3=O
InChIInChI=1S/C20H14O4S2/c1-25-13-7-11-12(8-14(13)26-2)20(24)16-15(19(11)23)17(21)9-5-3-4-6-10(9)18(16)22/h3-8,23-24H,1-2H3
InChIKeyITBOZTILBWQJQS-UHFFFAOYSA-N
XLogP4.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione?
The IUPAC name of 6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione (CID 70940434) is 6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione.
What is the SMILES notation for 6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione?
The canonical SMILES for 6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione is CSc1cc2c(O)c3c(c(O)c2cc1SC)C(=O)c1ccccc1C3=O.
What is the InChIKey of 6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione?
The InChIKey is ITBOZTILBWQJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4S2/c1-25-13-7-11-12(8-14(13)26-2)20(24)16-15(19(11)23)17(21)9-5-3-4-6-10(9)18(16)22/h3-8,23-24H,1-2H3.
What are the key properties of 6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione?
6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione has a molecular weight of 382.46 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione is sourced from PubChem (CID 70940434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).