6,7-dihydroxy-3-thiophen-2-ylchromen-2-one

C13H8O4S — CID 23371942

IUPAC6,7-dihydroxy-3-thiophen-2-ylchromen-2-one
SMILESO=c1oc2cc(O)c(O)cc2cc1-c1cccs1
InChIInChI=1S/C13H8O4S/c14-9-5-7-4-8(12-2-1-3-18-12)13(16)17-11(7)6-10(9)15/h1-6,14-15H
InChIKeyKBFYNLJLOACQJJ-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.93
Rot. Bonds1

About 6,7-dihydroxy-3-thiophen-2-ylchromen-2-one

6,7-dihydroxy-3-thiophen-2-ylchromen-2-one (PubChem CID 23371942) has the molecular formula C13H8O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 6,7-dihydroxy-3-thiophen-2-ylchromen-2-one.

Molecular Properties

Compound Name6,7-dihydroxy-3-thiophen-2-ylchromen-2-one
PubChem CID23371942
Molecular FormulaC13H8O4S
Molecular Weight260.27 g/mol
Exact Mass260.01
IUPAC Name6,7-dihydroxy-3-thiophen-2-ylchromen-2-one
SMILESO=c1oc2cc(O)c(O)cc2cc1-c1cccs1
InChIInChI=1S/C13H8O4S/c14-9-5-7-4-8(12-2-1-3-18-12)13(16)17-11(7)6-10(9)15/h1-6,14-15H
InChIKeyKBFYNLJLOACQJJ-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-3-thiophen-2-ylchromen-2-one?
The IUPAC name of 6,7-dihydroxy-3-thiophen-2-ylchromen-2-one (CID 23371942) is 6,7-dihydroxy-3-thiophen-2-ylchromen-2-one.
What is the SMILES notation for 6,7-dihydroxy-3-thiophen-2-ylchromen-2-one?
The canonical SMILES for 6,7-dihydroxy-3-thiophen-2-ylchromen-2-one is O=c1oc2cc(O)c(O)cc2cc1-c1cccs1.
What is the InChIKey of 6,7-dihydroxy-3-thiophen-2-ylchromen-2-one?
The InChIKey is KBFYNLJLOACQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O4S/c14-9-5-7-4-8(12-2-1-3-18-12)13(16)17-11(7)6-10(9)15/h1-6,14-15H.
What are the key properties of 6,7-dihydroxy-3-thiophen-2-ylchromen-2-one?
6,7-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 6,7-dihydroxy-3-thiophen-2-ylchromen-2-one is sourced from PubChem (CID 23371942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).