6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde

C10H8O3S — CID 131145574

IUPAC6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2ccc(O)c(CO)c2s1
InChIInChI=1S/C10H8O3S/c11-4-7-3-6-1-2-9(13)8(5-12)10(6)14-7/h1-4,12-13H,5H2
InChIKeyZVHTYJGNUPAVNU-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.91
Rot. Bonds2

About 6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde

6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde (PubChem CID 131145574) has the molecular formula C10H8O3S and a molecular weight of 208.24 g/mol. Its IUPAC name is 6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
PubChem CID131145574
Molecular FormulaC10H8O3S
Molecular Weight208.24 g/mol
Exact Mass208.02
IUPAC Name6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2ccc(O)c(CO)c2s1
InChIInChI=1S/C10H8O3S/c11-4-7-3-6-1-2-9(13)8(5-12)10(6)14-7/h1-4,12-13H,5H2
InChIKeyZVHTYJGNUPAVNU-UHFFFAOYSA-N
XLogP1.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde (CID 131145574) is 6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde is O=Cc1cc2ccc(O)c(CO)c2s1.
What is the InChIKey of 6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
The InChIKey is ZVHTYJGNUPAVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S/c11-4-7-3-6-1-2-9(13)8(5-12)10(6)14-7/h1-4,12-13H,5H2.
What are the key properties of 6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde?
6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde has a molecular weight of 208.24 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131145574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).