4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde

C11H9ClOS — CID 131015688

IUPAC4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1ccc2sc(C=O)cc2c1CCl
InChIInChI=1S/C11H9ClOS/c1-7-2-3-11-9(10(7)5-12)4-8(6-13)14-11/h2-4,6H,5H2,1H3
InChIKeyNKALCMPRUTZZFW-UHFFFAOYSA-N
MW224.71 g/mol
LogP3.76
Rot. Bonds2

About 4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde

4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde (PubChem CID 131015688) has the molecular formula C11H9ClOS and a molecular weight of 224.71 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde
PubChem CID131015688
Molecular FormulaC11H9ClOS
Molecular Weight224.71 g/mol
Exact Mass224.01
IUPAC Name4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1ccc2sc(C=O)cc2c1CCl
InChIInChI=1S/C11H9ClOS/c1-7-2-3-11-9(10(7)5-12)4-8(6-13)14-11/h2-4,6H,5H2,1H3
InChIKeyNKALCMPRUTZZFW-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.71
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde
CID 130803865
4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014670
4-chloro-5-ethyl-1-benzothiophene-2-carbaldehyde
CID 130926385
5-amino-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130956428
4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130805891
benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
6-(hydroxymethyl)-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130900261
5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014628
4-iodo-7-methyl-1-benzothiophene-2-carbaldehyde
CID 130985887
3-(chloromethyl)-2-fluoro-5-methyl-1-benzothiophene
CID 130951803
5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131124404
2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde
CID 102590208

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde (CID 131015688) is 4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde is Cc1ccc2sc(C=O)cc2c1CCl.
What is the InChIKey of 4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is NKALCMPRUTZZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClOS/c1-7-2-3-11-9(10(7)5-12)4-8(6-13)14-11/h2-4,6H,5H2,1H3.
What are the key properties of 4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde?
4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 224.71 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131015688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).