6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde

C9H6O2S2 — CID 131196551

IUPAC6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cc(O)ccc2c1S
InChIInChI=1S/C9H6O2S2/c10-4-8-9(12)6-2-1-5(11)3-7(6)13-8/h1-4,11-12H
InChIKeyLQUICXFVBYJVKM-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.71
Rot. Bonds1

About 6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde

6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 131196551) has the molecular formula C9H6O2S2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID131196551
Molecular FormulaC9H6O2S2
Molecular Weight210.28 g/mol
Exact Mass209.98
IUPAC Name6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cc(O)ccc2c1S
InChIInChI=1S/C9H6O2S2/c10-4-8-9(12)6-2-1-5(11)3-7(6)13-8/h1-4,11-12H
InChIKeyLQUICXFVBYJVKM-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

6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122804
6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130985514
6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130901424
16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde
CID 130242570
3-amino-2-sulfanyl-1-benzothiophen-6-ol
CID 131076485
4-methyldibenzothiophene-3,7-diol
CID 170104064
5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131124404
6-bromo-3-methyl-1-benzothiophene-2-carbaldehyde
CID 58918001
6-chloro-3-methyl-1-benzothiophene-2-carbaldehyde
CID 118255758
3-bromo-6-chloro-1-benzothiophene-2-carbaldehyde
CID 84743299
6-methyl-3-sulfanyl-1-benzothiophen-2-ol
CID 130961928
2-(hydroxymethyl)-1-benzothiophene-3,6-diol
CID 130803251

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde (CID 131196551) is 6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde is O=Cc1sc2cc(O)ccc2c1S.
What is the InChIKey of 6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is LQUICXFVBYJVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2S2/c10-4-8-9(12)6-2-1-5(11)3-7(6)13-8/h1-4,11-12H.
What are the key properties of 6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde?
6-hydroxy-3-sulfanyl-1-benzothiophene-2-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-3-sulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131196551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).