6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde

C9H6O2S2 — CID 131196304

IUPAC6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1cc2cc(S)sc2cc1O
InChIInChI=1S/C9H6O2S2/c10-4-6-1-5-2-9(12)13-8(5)3-7(6)11/h1-4,11-12H
InChIKeyWMAJFJMLZZZESX-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.71
Rot. Bonds1

About 6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde

6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde (PubChem CID 131196304) has the molecular formula C9H6O2S2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde
PubChem CID131196304
Molecular FormulaC9H6O2S2
Molecular Weight210.28 g/mol
Exact Mass209.98
IUPAC Name6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1cc2cc(S)sc2cc1O
InChIInChI=1S/C9H6O2S2/c10-4-6-1-5-2-9(12)13-8(5)3-7(6)11/h1-4,11-12H
InChIKeyWMAJFJMLZZZESX-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

5-(hydroxymethyl)-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131080789
4-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde
CID 131057233
2-hydroxy-5-sulfanylbenzaldehyde
CID 90836240
4-chloro-6-hydroxybenzene-1,3-dicarbaldehyde
CID 177311411
thieno[3,2-b]thiophene-2,5-dithiol
CID 609297
2-amino-6-methyl-1-benzothiophene-5-carbaldehyde
CID 131218553
7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131219137
3-hydroxy-6-methoxynaphthalene-2-carbaldehyde
CID 130034455
5-hydroxy-6-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130821284
6-(bromomethyl)-2-fluoro-1-benzothiophene-5-carbaldehyde
CID 130866141
6-(dimethylamino)-3-hydroxynaphthalene-2-carbaldehyde
CID 72547952
2-bromo-5-hydroxy-1-benzofuran-6-carbaldehyde
CID 83899043

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde (CID 131196304) is 6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde is O=Cc1cc2cc(S)sc2cc1O.
What is the InChIKey of 6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde?
The InChIKey is WMAJFJMLZZZESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2S2/c10-4-6-1-5-2-9(12)13-8(5)3-7(6)11/h1-4,11-12H.
What are the key properties of 6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde?
6-hydroxy-2-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 6-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 131196304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).