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

C9H6O3S — CID 6480760

IUPAC2-(hydroxymethyl)-1-benzothiophene-4,7-dione
SMILESO=C1C=CC(=O)c2sc(CO)cc21
InChIInChI=1S/C9H6O3S/c10-4-5-3-6-7(11)1-2-8(12)9(6)13-5/h1-3,10H,4H2
InChIKeyMDDMLUWINYCMKA-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.18
Rot. Bonds1

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

2-(hydroxymethyl)-1-benzothiophene-4,7-dione (PubChem CID 6480760) has the molecular formula C9H6O3S and a molecular weight of 194.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-benzothiophene-4,7-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-benzothiophene-4,7-dione
PubChem CID6480760
Molecular FormulaC9H6O3S
Molecular Weight194.21 g/mol
Exact Mass194.00
IUPAC Name2-(hydroxymethyl)-1-benzothiophene-4,7-dione
SMILESO=C1C=CC(=O)c2sc(CO)cc21
InChIInChI=1S/C9H6O3S/c10-4-5-3-6-7(11)1-2-8(12)9(6)13-5/h1-3,10H,4H2
InChIKeyMDDMLUWINYCMKA-UHFFFAOYSA-N
XLogP1.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-benzothiophene-4,7-dione?
The IUPAC name of 2-(hydroxymethyl)-1-benzothiophene-4,7-dione (CID 6480760) is 2-(hydroxymethyl)-1-benzothiophene-4,7-dione.
What is the SMILES notation for 2-(hydroxymethyl)-1-benzothiophene-4,7-dione?
The canonical SMILES for 2-(hydroxymethyl)-1-benzothiophene-4,7-dione is O=C1C=CC(=O)c2sc(CO)cc21.
What is the InChIKey of 2-(hydroxymethyl)-1-benzothiophene-4,7-dione?
The InChIKey is MDDMLUWINYCMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S/c10-4-5-3-6-7(11)1-2-8(12)9(6)13-5/h1-3,10H,4H2.
What are the key properties of 2-(hydroxymethyl)-1-benzothiophene-4,7-dione?
2-(hydroxymethyl)-1-benzothiophene-4,7-dione has a molecular weight of 194.21 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-benzothiophene-4,7-dione is sourced from PubChem (CID 6480760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).