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

C22H12N2O5S2 — CID 134495246

IUPAC3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.S=C=NN=C=S
InChIInChI=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;5-1-3-4-2-6/h1-10,21-22H;
InChIKeyCXXOZVVLGZNLHV-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.77
Rot. Bonds1

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

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine (PubChem CID 134495246) has the molecular formula C22H12N2O5S2 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine.

Molecular Properties

Compound Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine
PubChem CID134495246
Molecular FormulaC22H12N2O5S2
Molecular Weight448.48 g/mol
Exact Mass448.02
IUPAC Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.S=C=NN=C=S
InChIInChI=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;5-1-3-4-2-6/h1-10,21-22H;
InChIKeyCXXOZVVLGZNLHV-UHFFFAOYSA-N
XLogP4.77
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine
CID 176541565
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydron;isothiocyanato thiocyanate
CID 174813003
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
amino dihydrogen phosphite;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174660209

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine?
The IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine (CID 134495246) is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine.
What is the SMILES notation for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine?
The canonical SMILES for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.S=C=NN=C=S.
What is the InChIKey of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine?
The InChIKey is CXXOZVVLGZNLHV-UHFFFAOYSA-N. 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;5-1-3-4-2-6/h1-10,21-22H;.
What are the key properties of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine?
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine has a molecular weight of 448.48 g/mol, XLogP of 4.77, 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;N-isothiocyanato-1-sulfanylidenemethanimine is sourced from PubChem (CID 134495246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).