(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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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).