3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde

C9H5ClO2S — CID 130805786

IUPAC3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc(O)c2c(Cl)csc2c1
InChIInChI=1S/C9H5ClO2S/c10-6-4-13-8-2-5(3-11)1-7(12)9(6)8/h1-4,12H
InChIKeyVOIFBUGMHTWBFC-UHFFFAOYSA-N
MW212.66 g/mol
LogP3.07
Rot. Bonds1

About 3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde

3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde (PubChem CID 130805786) has the molecular formula C9H5ClO2S and a molecular weight of 212.66 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde
PubChem CID130805786
Molecular FormulaC9H5ClO2S
Molecular Weight212.66 g/mol
Exact Mass211.97
IUPAC Name3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc(O)c2c(Cl)csc2c1
InChIInChI=1S/C9H5ClO2S/c10-6-4-13-8-2-5(3-11)1-7(12)9(6)8/h1-4,12H
InChIKeyVOIFBUGMHTWBFC-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde
CID 130971687
6-bromo-3-chloro-1-benzothiophen-4-ol
CID 130925677
3-chloro-4,5-dihydroxybenzaldehyde
CID 2468182
3,4,5-trihydroxybenzaldehyde
CID 157253405
4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde
CID 131123404
3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131033948
4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131053440
3,5-dihydroxy-4-phenylbenzaldehyde
CID 178159444
4,5-dihydroxybenzene-1,3-dicarbaldehyde
CID 19069872
6-chloro-3-nitro-1-benzothiophen-4-ol
CID 131146132
3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 169438397
4-hydroxynaphthalene-2-carbaldehyde
CID 22498210

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde (CID 130805786) is 3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde is O=Cc1cc(O)c2c(Cl)csc2c1.
What is the InChIKey of 3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde?
The InChIKey is VOIFBUGMHTWBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2S/c10-6-4-13-8-2-5(3-11)1-7(12)9(6)8/h1-4,12H.
What are the key properties of 3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde?
3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde has a molecular weight of 212.66 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 130805786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).