6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde

C9H6O2S2 — CID 131124405

IUPAC6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1cc(O)c(S)c2sccc12
InChIInChI=1S/C9H6O2S2/c10-4-5-3-7(11)8(12)9-6(5)1-2-13-9/h1-4,11-12H
InChIKeyQWFWDZNYMZTMHI-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.71
Rot. Bonds1

About 6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde

6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde (PubChem CID 131124405) has the molecular formula C9H6O2S2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde
PubChem CID131124405
Molecular FormulaC9H6O2S2
Molecular Weight210.28 g/mol
Exact Mass209.98
IUPAC Name6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1cc(O)c(S)c2sccc12
InChIInChI=1S/C9H6O2S2/c10-4-5-3-7(11)8(12)9-6(5)1-2-13-9/h1-4,11-12H
InChIKeyQWFWDZNYMZTMHI-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-7-hydroxy-1-benzothiophene-5-carbaldehyde
CID 130855197
4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131196622
6,7-difluoro-1-benzothiophene-4-carbaldehyde
CID 130961010
6-amino-7-sulfanyl-1-benzothiophen-4-ol
CID 130971932
7-amino-6-iodo-1-benzothiophene-4-carbaldehyde
CID 130956743
5-ethyl-4-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130913439
7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol
CID 131196046
6-amino-7-ethyl-1-benzothiophene-4-carbaldehyde
CID 130898262
4-amino-6-hydroxy-1-benzothiophene-7-carbaldehyde
CID 131145165
5-chloro-7-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130866354
6-hydroxy-4-iodo-1-benzothiophene-7-carbaldehyde
CID 131000502
4-methyl-7-sulfanyl-1-benzothiophene-6-carboxylic acid
CID 131122817

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde (CID 131124405) is 6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde is O=Cc1cc(O)c(S)c2sccc12.
What is the InChIKey of 6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde?
The InChIKey is QWFWDZNYMZTMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2S2/c10-4-5-3-7(11)8(12)9-6(5)1-2-13-9/h1-4,11-12H.
What are the key properties of 6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde?
6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde has a molecular weight of 210.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 131124405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).