3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde

C13H14OS — CID 142207600

IUPAC3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde
SMILESCCCc1ccc2sc(C=O)c(C)c2c1
InChIInChI=1S/C13H14OS/c1-3-4-10-5-6-12-11(7-10)9(2)13(8-14)15-12/h5-8H,3-4H2,1-2H3
InChIKeyHGFREEHJMAFEIO-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.97
Rot. Bonds3

About 3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde

3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde (PubChem CID 142207600) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde
PubChem CID142207600
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde
SMILESCCCc1ccc2sc(C=O)c(C)c2c1
InChIInChI=1S/C13H14OS/c1-3-4-10-5-6-12-11(7-10)9(2)13(8-14)15-12/h5-8H,3-4H2,1-2H3
InChIKeyHGFREEHJMAFEIO-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.97
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 3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde (CID 142207600) is 3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde is CCCc1ccc2sc(C=O)c(C)c2c1.
What is the InChIKey of 3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is HGFREEHJMAFEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-3-4-10-5-6-12-11(7-10)9(2)13(8-14)15-12/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde?
3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 218.32 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 142207600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).