1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione

C16H12O6S2 — CID 162488178

IUPAC1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)c(CSO)c(CSO)c(O)c21
InChIInChI=1S/C16H12O6S2/c17-13-7-3-1-2-4-8(7)14(18)12-11(13)15(19)9(5-23-21)10(6-24-22)16(12)20/h1-4,19-22H,5-6H2
InChIKeyMQNCBOMMFNPIRW-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.29
Rot. Bonds4

About 1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione

1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione (PubChem CID 162488178) has the molecular formula C16H12O6S2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione
PubChem CID162488178
Molecular FormulaC16H12O6S2
Molecular Weight364.40 g/mol
Exact Mass364.01
IUPAC Name1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)c(CSO)c(CSO)c(O)c21
InChIInChI=1S/C16H12O6S2/c17-13-7-3-1-2-4-8(7)14(18)12-11(13)15(19)9(5-23-21)10(6-24-22)16(12)20/h1-4,19-22H,5-6H2
InChIKeyMQNCBOMMFNPIRW-UHFFFAOYSA-N
XLogP3.29
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione
CID 70940434
8,9-dichloro-6,11-dihydroxytetracene-5,12-dione
CID 19090660
1-bromo-4-hydroxy-2,3-dimethylanthracene-9,10-dione
CID 5182448
1-amino-2,3-dichloro-4-hydroxyanthracene-9,10-dione
CID 7731174
anthracene-9,10-diol;anthracene-9,10-dione
CID 88635748
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
CID 159491236
4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione
CID 53241264
(2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate
CID 87812315
1,2-dihydroxyanthracene-9,10-dione;ethanol
CID 68974663
anthracene-9,10-dione;benzene-1,4-diol
CID 70474233

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione?
The IUPAC name of 1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione (CID 162488178) is 1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione.
What is the SMILES notation for 1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione?
The canonical SMILES for 1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(O)c(CSO)c(CSO)c(O)c21.
What is the InChIKey of 1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione?
The InChIKey is MQNCBOMMFNPIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6S2/c17-13-7-3-1-2-4-8(7)14(18)12-11(13)15(19)9(5-23-21)10(6-24-22)16(12)20/h1-4,19-22H,5-6H2.
What are the key properties of 1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione?
1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione has a molecular weight of 364.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2,3-bis(hydroxysulfanylmethyl)anthracene-9,10-dione is sourced from PubChem (CID 162488178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).