5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde

C10H7ClO2S — CID 130884429

IUPAC5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1c(O)c(CCl)cc2ccsc12
InChIInChI=1S/C10H7ClO2S/c11-4-7-3-6-1-2-14-10(6)8(5-12)9(7)13/h1-3,5,13H,4H2
InChIKeyVZPYDXRDWWCJNB-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.16
Rot. Bonds2

About 5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde

5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde (PubChem CID 130884429) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is 5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde
PubChem CID130884429
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Name5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1c(O)c(CCl)cc2ccsc12
InChIInChI=1S/C10H7ClO2S/c11-4-7-3-6-1-2-14-10(6)8(5-12)9(7)13/h1-3,5,13H,4H2
InChIKeyVZPYDXRDWWCJNB-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130898631
5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130956878
5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene
CID 131002195
6-ethyl-5-methyl-1-benzothiophene-7-carbaldehyde
CID 130961943
5-fluoro-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 131002434
7-bromo-5-ethyl-1-benzothiophen-6-ol
CID 130955960
7-fluoro-6-hydroxy-1-benzothiophene-5-carbaldehyde
CID 131150700
5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol
CID 131000512
7-(chloromethyl)-1-benzothiophene-4,5-diol
CID 131191604
[6-(chloromethyl)-7-fluoro-1-benzothiophen-5-yl]methanol
CID 130955973
6-(chloromethyl)-5-methoxy-1-benzothiophen-7-ol
CID 131195864
7-bromo-5-(chloromethyl)-6-methoxy-1-benzothiophene
CID 130821104

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde (CID 130884429) is 5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde is O=Cc1c(O)c(CCl)cc2ccsc12.
What is the InChIKey of 5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde?
The InChIKey is VZPYDXRDWWCJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c11-4-7-3-6-1-2-14-10(6)8(5-12)9(7)13/h1-3,5,13H,4H2.
What are the key properties of 5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde?
5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde has a molecular weight of 226.68 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 130884429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).