3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate

C22H13N2O5S2+ — CID 174813003

About 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate (PubChem CID 174813003) has the molecular formula C22H13N2O5S2+ and a molecular weight of 449.49 g/mol. Its IUPAC name is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate.

Molecular Properties

• Compound Name: 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate
• PubChem CID: 174813003
• Molecular Formula: C22H13N2O5S2+
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.03
• IUPAC Name: 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate
• SMILES: N#CSN=C=S.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.[H+]
• InChI: InChI=1S/C20H12O5.C2N2S2/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;3-1-6-4-2-5/h1-10,21-22H;/p+1
• InChIKey: BNCDDPDLVDOXFB-UHFFFAOYSA-O
• XLogP: 5.00
• TPSA: 112.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate?

The IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate (CID 174813003) is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate.

What is the SMILES notation for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate?

The canonical SMILES for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate is N#CSN=C=S.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.[H+].

What is the InChIKey of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate?

The InChIKey is BNCDDPDLVDOXFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12O5.C2N2S2/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;3-1-6-4-2-5/h1-10,21-22H;/p+1.

What are the key properties of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate?

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate has a molecular weight of 449.49 g/mol, XLogP of 5.00, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate is sourced from PubChem (CID 174813003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).