(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate

C16H9NO4S — CID 24864984

IUPAC(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate
SMILESN#CSCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C16H9NO4S/c17-7-22-6-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-1-3-11(13)18/h1-5,18-19H,6H2
InChIKeyLXXPIIMLDLKVRL-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.59
Rot. Bonds2

About (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate

(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate (PubChem CID 24864984) has the molecular formula C16H9NO4S and a molecular weight of 311.32 g/mol. Its IUPAC name is (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate.

Molecular Properties

Compound Name(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate
PubChem CID24864984
Molecular FormulaC16H9NO4S
Molecular Weight311.32 g/mol
Exact Mass311.03
IUPAC Name(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate
SMILESN#CSCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C16H9NO4S/c17-7-22-6-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-1-3-11(13)18/h1-5,18-19H,6H2
InChIKeyLXXPIIMLDLKVRL-UHFFFAOYSA-N
XLogP2.59
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide
CID 71617639
1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione
CID 51039517
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
CID 54404292
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
CID 162675743
3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
CID 162652101
potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 42646236
1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione
CID 162652075
1,8-dihydroxy-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]anthracene-9,10-dione
CID 101405539
3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
CID 53339886

Frequently Asked Questions

What is the IUPAC name of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate?
The IUPAC name of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate (CID 24864984) is (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate.
What is the SMILES notation for (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate?
The canonical SMILES for (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate is N#CSCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate?
The InChIKey is LXXPIIMLDLKVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO4S/c17-7-22-6-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-1-3-11(13)18/h1-5,18-19H,6H2.
What are the key properties of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate?
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate has a molecular weight of 311.32 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate is sourced from PubChem (CID 24864984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).