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

C9H5ClO2S — CID 130805636

IUPAC2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1ccc2c(O)c(Cl)sc2c1
InChIInChI=1S/C9H5ClO2S/c10-9-8(12)6-2-1-5(4-11)3-7(6)13-9/h1-4,12H
InChIKeyNLKYXBRIVXLSHB-UHFFFAOYSA-N
MW212.66 g/mol
LogP3.07
Rot. Bonds1

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

2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde (PubChem CID 130805636) has the molecular formula C9H5ClO2S and a molecular weight of 212.66 g/mol. Its IUPAC name is 2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde
PubChem CID130805636
Molecular FormulaC9H5ClO2S
Molecular Weight212.66 g/mol
Exact Mass211.97
IUPAC Name2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1ccc2c(O)c(Cl)sc2c1
InChIInChI=1S/C9H5ClO2S/c10-9-8(12)6-2-1-5(4-11)3-7(6)13-9/h1-4,12H
InChIKeyNLKYXBRIVXLSHB-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': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde
CID 130961260
3-fluoro-2-iodo-1-benzothiophene-6-carbaldehyde
CID 131060053
3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131000569
6-formyl-2-methyl-1-benzothiophene-3-carbonitrile
CID 130883929
9,10-dihydroxy-5,8-dihydroanthracene-2-carbaldehyde
CID 89244516
4-(4-formyl-2-hydroxyphenyl)-3-hydroxybenzaldehyde
CID 176967469
3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
CID 101211724
2,3-dibutyl-1-benzothiophene-6-carbaldehyde
CID 134965901
5-(6-formyl-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalene-2-carbaldehyde
CID 59034797
dibenzothiophene-2-carbaldehyde
CID 641360
methyl 6-formyl-1-benzothiophene-2-carboxylate
CID 22012604

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde (CID 130805636) is 2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde is O=Cc1ccc2c(O)c(Cl)sc2c1.
What is the InChIKey of 2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde?
The InChIKey is NLKYXBRIVXLSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2S/c10-9-8(12)6-2-1-5(4-11)3-7(6)13-9/h1-4,12H.
What are the key properties of 2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde?
2-chloro-3-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 2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 130805636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).