2-methyl-1-benzothiophene-5-carbaldehyde

C10H8OS — CID 14358682

IUPAC2-methyl-1-benzothiophene-5-carbaldehyde
SMILESCc1cc2cc(C=O)ccc2s1
InChIInChI=1S/C10H8OS/c1-7-4-9-5-8(6-11)2-3-10(9)12-7/h2-6H,1H3
InChIKeyGVDSRENOWDBWIJ-UHFFFAOYSA-N
MW176.24 g/mol
LogP3.02
Rot. Bonds1

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

2-methyl-1-benzothiophene-5-carbaldehyde (PubChem CID 14358682) has the molecular formula C10H8OS and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-methyl-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1-benzothiophene-5-carbaldehyde
PubChem CID14358682
Molecular FormulaC10H8OS
Molecular Weight176.24 g/mol
Exact Mass176.03
IUPAC Name2-methyl-1-benzothiophene-5-carbaldehyde
SMILESCc1cc2cc(C=O)ccc2s1
InChIInChI=1S/C10H8OS/c1-7-4-9-5-8(6-11)2-3-10(9)12-7/h2-6H,1H3
InChIKeyGVDSRENOWDBWIJ-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-1-benzothiophene-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 2-methyl-1-benzothiophene-5-carbaldehyde (CID 14358682) is 2-methyl-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 2-methyl-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 2-methyl-1-benzothiophene-5-carbaldehyde is Cc1cc2cc(C=O)ccc2s1.
What is the InChIKey of 2-methyl-1-benzothiophene-5-carbaldehyde?
The InChIKey is GVDSRENOWDBWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8OS/c1-7-4-9-5-8(6-11)2-3-10(9)12-7/h2-6H,1H3.
What are the key properties of 2-methyl-1-benzothiophene-5-carbaldehyde?
2-methyl-1-benzothiophene-5-carbaldehyde has a molecular weight of 176.24 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 14358682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).