5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde

C10H7ClO2S — CID 130898631

IUPAC5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1c(CCl)cc(O)c2sccc12
InChIInChI=1S/C10H7ClO2S/c11-4-6-3-9(13)10-7(1-2-14-10)8(6)5-12/h1-3,5,13H,4H2
InChIKeyXGHQXMDKFRLHIN-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.16
Rot. Bonds2

About 5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde

5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde (PubChem CID 130898631) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is 5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde
PubChem CID130898631
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Name5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1c(CCl)cc(O)c2sccc12
InChIInChI=1S/C10H7ClO2S/c11-4-6-3-9(13)10-7(1-2-14-10)8(6)5-12/h1-3,5,13H,4H2
InChIKeyXGHQXMDKFRLHIN-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-chloro-7-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130866354
5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130884429
7-(chloromethyl)-1-benzothiophene-4,5-diol
CID 131191604
4-amino-7-hydroxy-1-benzothiophene-5-carbaldehyde
CID 130855197
4-amino-6-hydroxy-1-benzothiophene-7-carbaldehyde
CID 131145165
6-hydroxy-4-iodo-1-benzothiophene-7-carbaldehyde
CID 131000502
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130792151
5-ethyl-4-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130913439
4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde
CID 131146675
6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 131124405
[4-chloro-5-(chloromethyl)-1-benzothiophen-7-yl]methanol
CID 130985373
5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 130839129

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde (CID 130898631) is 5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde is O=Cc1c(CCl)cc(O)c2sccc12.
What is the InChIKey of 5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde?
The InChIKey is XGHQXMDKFRLHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c11-4-6-3-9(13)10-7(1-2-14-10)8(6)5-12/h1-3,5,13H,4H2.
What are the key properties of 5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde?
5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-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)-7-hydroxy-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 130898631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).