5,7-dihydroxy-3-thiophen-2-ylchromen-2-one

C13H8O4S — CID 132961458

IUPAC5,7-dihydroxy-3-thiophen-2-ylchromen-2-one
SMILESO=c1oc2cc(O)cc(O)c2cc1-c1cccs1
InChIInChI=1S/C13H8O4S/c14-7-4-10(15)8-6-9(12-2-1-3-18-12)13(16)17-11(8)5-7/h1-6,14-15H
InChIKeyRIXWDHZLRJJQMR-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.93
Rot. Bonds1

About 5,7-dihydroxy-3-thiophen-2-ylchromen-2-one

5,7-dihydroxy-3-thiophen-2-ylchromen-2-one (PubChem CID 132961458) has the molecular formula C13H8O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 5,7-dihydroxy-3-thiophen-2-ylchromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-thiophen-2-ylchromen-2-one
PubChem CID132961458
Molecular FormulaC13H8O4S
Molecular Weight260.27 g/mol
Exact Mass260.01
IUPAC Name5,7-dihydroxy-3-thiophen-2-ylchromen-2-one
SMILESO=c1oc2cc(O)cc(O)c2cc1-c1cccs1
InChIInChI=1S/C13H8O4S/c14-7-4-10(15)8-6-9(12-2-1-3-18-12)13(16)17-11(8)5-7/h1-6,14-15H
InChIKeyRIXWDHZLRJJQMR-UHFFFAOYSA-N
XLogP2.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-thiophen-2-ylchromen-2-one?
The IUPAC name of 5,7-dihydroxy-3-thiophen-2-ylchromen-2-one (CID 132961458) is 5,7-dihydroxy-3-thiophen-2-ylchromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-3-thiophen-2-ylchromen-2-one?
The canonical SMILES for 5,7-dihydroxy-3-thiophen-2-ylchromen-2-one is O=c1oc2cc(O)cc(O)c2cc1-c1cccs1.
What is the InChIKey of 5,7-dihydroxy-3-thiophen-2-ylchromen-2-one?
The InChIKey is RIXWDHZLRJJQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O4S/c14-7-4-10(15)8-6-9(12-2-1-3-18-12)13(16)17-11(8)5-7/h1-6,14-15H.
What are the key properties of 5,7-dihydroxy-3-thiophen-2-ylchromen-2-one?
5,7-dihydroxy-3-thiophen-2-ylchromen-2-one has a molecular weight of 260.27 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-thiophen-2-ylchromen-2-one is sourced from PubChem (CID 132961458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).