2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione

C10H8O4S — CID 71658342

IUPAC2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione
SMILESCOC1=CC(=O)c2sc(CO)cc2C1=O
InChIInChI=1S/C10H8O4S/c1-14-8-3-7(12)10-6(9(8)13)2-5(4-11)15-10/h2-3,11H,4H2,1H3
InChIKeyHWMPSLHNIKLUKG-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.15
Rot. Bonds2

About 2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione

2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione (PubChem CID 71658342) has the molecular formula C10H8O4S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione
PubChem CID71658342
Molecular FormulaC10H8O4S
Molecular Weight224.24 g/mol
Exact Mass224.01
IUPAC Name2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione
SMILESCOC1=CC(=O)c2sc(CO)cc2C1=O
InChIInChI=1S/C10H8O4S/c1-14-8-3-7(12)10-6(9(8)13)2-5(4-11)15-10/h2-3,11H,4H2,1H3
InChIKeyHWMPSLHNIKLUKG-UHFFFAOYSA-N
XLogP1.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione?
The IUPAC name of 2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione (CID 71658342) is 2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione.
What is the SMILES notation for 2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione?
The canonical SMILES for 2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione is COC1=CC(=O)c2sc(CO)cc2C1=O.
What is the InChIKey of 2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione?
The InChIKey is HWMPSLHNIKLUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S/c1-14-8-3-7(12)10-6(9(8)13)2-5(4-11)15-10/h2-3,11H,4H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione?
2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione has a molecular weight of 224.24 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione is sourced from PubChem (CID 71658342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).