3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde

C9H6O2S2 — CID 130913564

IUPAC3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1ccc2scc(O)c2c1S
InChIInChI=1S/C9H6O2S2/c10-3-5-1-2-7-8(9(5)12)6(11)4-13-7/h1-4,11-12H
InChIKeyBRSUFVQAFYOPGS-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.71
Rot. Bonds1

About 3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde

3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde (PubChem CID 130913564) has the molecular formula C9H6O2S2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde
PubChem CID130913564
Molecular FormulaC9H6O2S2
Molecular Weight210.28 g/mol
Exact Mass209.98
IUPAC Name3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1ccc2scc(O)c2c1S
InChIInChI=1S/C9H6O2S2/c10-3-5-1-2-7-8(9(5)12)6(11)4-13-7/h1-4,11-12H
InChIKeyBRSUFVQAFYOPGS-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': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde (CID 130913564) is 3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde is O=Cc1ccc2scc(O)c2c1S.
What is the InChIKey of 3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde?
The InChIKey is BRSUFVQAFYOPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2S2/c10-3-5-1-2-7-8(9(5)12)6(11)4-13-7/h1-4,11-12H.
What are the key properties of 3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde?
3-hydroxy-4-sulfanyl-1-benzothiophene-5-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 3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 130913564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).