4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde

C12H12OS — CID 130816876

IUPAC4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde
SMILESCCc1c(C)c(C=O)cc2sccc12
InChIInChI=1S/C12H12OS/c1-3-10-8(2)9(7-13)6-12-11(10)4-5-14-12/h4-7H,3H2,1-2H3
InChIKeyQBLLBZJPOXWIGX-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.58
Rot. Bonds2

About 4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde

4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde (PubChem CID 130816876) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde
PubChem CID130816876
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde
SMILESCCc1c(C)c(C=O)cc2sccc12
InChIInChI=1S/C12H12OS/c1-3-10-8(2)9(7-13)6-12-11(10)4-5-14-12/h4-7H,3H2,1-2H3
InChIKeyQBLLBZJPOXWIGX-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde (CID 130816876) is 4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde is CCc1c(C)c(C=O)cc2sccc12.
What is the InChIKey of 4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde?
The InChIKey is QBLLBZJPOXWIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-3-10-8(2)9(7-13)6-12-11(10)4-5-14-12/h4-7H,3H2,1-2H3.
What are the key properties of 4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde?
4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde has a molecular weight of 204.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 130816876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).