5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde

C9H6O2S2 — CID 131124404

IUPAC5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2c(S)c(O)ccc2s1
InChIInChI=1S/C9H6O2S2/c10-4-5-3-6-8(13-5)2-1-7(11)9(6)12/h1-4,11-12H
InChIKeyDEXOFWPMEVVTLR-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.71
Rot. Bonds1

About 5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde

5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 131124404) has the molecular formula C9H6O2S2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID131124404
Molecular FormulaC9H6O2S2
Molecular Weight210.28 g/mol
Exact Mass209.98
IUPAC Name5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2c(S)c(O)ccc2s1
InChIInChI=1S/C9H6O2S2/c10-4-5-3-6-8(13-5)2-1-7(11)9(6)12/h1-4,11-12H
InChIKeyDEXOFWPMEVVTLR-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-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014628
4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014670
4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130805891
benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
5-amino-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130956428
4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde
CID 130803865
4-chloro-5-ethyl-1-benzothiophene-2-carbaldehyde
CID 130926385
4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122803
4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde
CID 131015688
4-bromo-2-formyl-1-benzothiophene-5-carbonitrile
CID 130961033
4-hydroxy-2-sulfanyl-1-benzothiophene-5-carbaldehyde
CID 131057233
2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde
CID 102590208

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde (CID 131124404) is 5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde is O=Cc1cc2c(S)c(O)ccc2s1.
What is the InChIKey of 5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is DEXOFWPMEVVTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2S2/c10-4-5-3-6-8(13-5)2-1-7(11)9(6)12/h1-4,11-12H.
What are the key properties of 5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde?
5-hydroxy-4-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 5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131124404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).