2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C23H19NO7S — CID 87319479

IUPAC2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNC(CS)C(=O)O.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C3H7NO2S/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;4-2(1-7)3(5)6/h1-10,21-22H;2,7H,1,4H2,(H,5,6)
InChIKeyQWZGYQBKWJERRJ-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.99
Rot. Bonds2

About 2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 87319479) has the molecular formula C23H19NO7S and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID87319479
Molecular FormulaC23H19NO7S
Molecular Weight453.47 g/mol
Exact Mass453.09
IUPAC Name2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNC(CS)C(=O)O.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C3H7NO2S/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;4-2(1-7)3(5)6/h1-10,21-22H;2,7H,1,4H2,(H,5,6)
InChIKeyQWZGYQBKWJERRJ-UHFFFAOYSA-N
XLogP2.99
TPSA139.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
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;diphenylmethanone
CID 68707787
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
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
(2S)-2,6-diaminohexanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;isothiocyanic acid
CID 174188593
(Z)-4-amino-4-oxobut-2-enoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70418508
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;prop-2-enamide
CID 18433884
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 87319479) is 2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is NC(CS)C(=O)O.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.
What is the InChIKey of 2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is QWZGYQBKWJERRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5.C3H7NO2S/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;4-2(1-7)3(5)6/h1-10,21-22H;2,7H,1,4H2,(H,5,6).
What are the key properties of 2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 453.47 g/mol, XLogP of 2.99, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 87319479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).