3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate

C24H17NO6S — CID 174608460

IUPAC3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate
SMILESC#CCOC(N)=S.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C4H5NOS/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;1-2-3-6-4(5)7/h1-10,21-22H;1H,3H2,(H2,5,7)
InChIKeyWJDJJKDEZVJJEF-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.55
Rot. Bonds1

About 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate (PubChem CID 174608460) has the molecular formula C24H17NO6S and a molecular weight of 447.47 g/mol. Its IUPAC name is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate.

Molecular Properties

Compound Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate
PubChem CID174608460
Molecular FormulaC24H17NO6S
Molecular Weight447.47 g/mol
Exact Mass447.08
IUPAC Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate
SMILESC#CCOC(N)=S.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C4H5NOS/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;1-2-3-6-4(5)7/h1-10,21-22H;1H,3H2,(H2,5,7)
InChIKeyWJDJJKDEZVJJEF-UHFFFAOYSA-N
XLogP3.55
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3'-hydroxy-6'-prop-2-ynoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11667826
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;ethanol
CID 66716560
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;phenol
CID 70117084
amino dihydrogen phosphite;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174660209
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine
CID 134495246
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;prop-2-enamide
CID 18433884
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine
CID 176541565
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate?
The IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate (CID 174608460) is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate.
What is the SMILES notation for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate?
The canonical SMILES for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate is C#CCOC(N)=S.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.
What is the InChIKey of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate?
The InChIKey is WJDJJKDEZVJJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5.C4H5NOS/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;1-2-3-6-4(5)7/h1-10,21-22H;1H,3H2,(H2,5,7).
What are the key properties of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate?
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate has a molecular weight of 447.47 g/mol, XLogP of 3.55, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;O-prop-2-ynyl carbamothioate is sourced from PubChem (CID 174608460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).