5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde

C10H7ClO2S — CID 130956878

IUPAC5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1c(CO)c(Cl)cc2ccsc12
InChIInChI=1S/C10H7ClO2S/c11-9-3-6-1-2-14-10(6)8(5-13)7(9)4-12/h1-3,5,12H,4H2
InChIKeyIXYRKUUCRGSQPI-UHFFFAOYSA-N
MW226.68 g/mol
LogP2.86
Rot. Bonds2

About 5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde

5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde (PubChem CID 130956878) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is 5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
PubChem CID130956878
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Name5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1c(CO)c(Cl)cc2ccsc12
InChIInChI=1S/C10H7ClO2S/c11-9-3-6-1-2-14-10(6)8(5-13)7(9)4-12/h1-3,5,12H,4H2
InChIKeyIXYRKUUCRGSQPI-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.86
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

6-ethyl-5-methyl-1-benzothiophene-7-carbaldehyde
CID 130961943
5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130884429
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130792151
5,7-dichloro-6-ethyl-1-benzothiophene
CID 130969196
(5-bromo-6-chloro-1-benzothiophen-7-yl)methanol
CID 130821217
5-chloro-6-ethyl-7-fluoro-1-benzothiophene
CID 130805773
7-bromo-5-chloro-6-ethyl-1-benzothiophene
CID 130821099
5-chloro-7-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130866354
6-bromo-5-chloro-7-ethyl-1-benzothiophene
CID 130821097
(5-bromo-7-ethyl-1-benzothiophen-6-yl)methanol
CID 130898537
5-fluoro-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 131002434
5,6-dichloro-1-benzothiophene-7-carboxylic acid
CID 130926256

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde (CID 130956878) is 5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde is O=Cc1c(CO)c(Cl)cc2ccsc12.
What is the InChIKey of 5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
The InChIKey is IXYRKUUCRGSQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c11-9-3-6-1-2-14-10(6)8(5-13)7(9)4-12/h1-3,5,12H,4H2.
What are the key properties of 5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde has a molecular weight of 226.68 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 130956878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).