4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde

C10H7ClO2S — CID 131146675

IUPAC4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1ccc(CCl)c2c(O)csc12
InChIInChI=1S/C10H7ClO2S/c11-3-6-1-2-7(4-12)10-9(6)8(13)5-14-10/h1-2,4-5,13H,3H2
InChIKeyOFGLCCMKMBTRQE-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.16
Rot. Bonds2

About 4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde

4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde (PubChem CID 131146675) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is 4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde
PubChem CID131146675
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Name4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1ccc(CCl)c2c(O)csc12
InChIInChI=1S/C10H7ClO2S/c11-3-6-1-2-7(4-12)10-9(6)8(13)5-14-10/h1-2,4-5,13H,3H2
InChIKeyOFGLCCMKMBTRQE-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': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde (CID 131146675) is 4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde is O=Cc1ccc(CCl)c2c(O)csc12.
What is the InChIKey of 4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde?
The InChIKey is OFGLCCMKMBTRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c11-3-6-1-2-7(4-12)10-9(6)8(13)5-14-10/h1-2,4-5,13H,3H2.
What are the key properties of 4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde?
4-(chloromethyl)-3-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 4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 131146675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).