4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde

C11H10OS2 — CID 131196622

IUPAC4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESCCc1cc(C=O)c(S)c2sccc12
InChIInChI=1S/C11H10OS2/c1-2-7-5-8(6-12)10(13)11-9(7)3-4-14-11/h3-6,13H,2H2,1H3
InChIKeyZOZYXMVUYYYXJH-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.56
Rot. Bonds2

About 4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde

4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde (PubChem CID 131196622) has the molecular formula C11H10OS2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde
PubChem CID131196622
Molecular FormulaC11H10OS2
Molecular Weight222.33 g/mol
Exact Mass222.02
IUPAC Name4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESCCc1cc(C=O)c(S)c2sccc12
InChIInChI=1S/C11H10OS2/c1-2-7-5-8(6-12)10(13)11-9(7)3-4-14-11/h3-6,13H,2H2,1H3
InChIKeyZOZYXMVUYYYXJH-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

4-ethyl-6-methyl-1-benzothiophene-7-thiol
CID 131196353
7-ethyl-4-methyl-1-benzothiophene-5-carbaldehyde
CID 131196397
5-ethyl-4-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130913439
4-amino-5-ethyl-1-benzothiophene-7-carbaldehyde
CID 131030928
6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 131124405
7-bromo-4,6-diethyl-1-benzothiophene
CID 130826571
6-amino-7-ethyl-1-benzothiophene-4-carbaldehyde
CID 130898262
7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde
CID 130816485
4-ethyl-6-methyl-1-benzothiophen-7-ol
CID 131219308
4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
CID 130925488
4-ethyl-5-methyl-1-benzothiophene-6-carbaldehyde
CID 130816876
7-chloro-5-ethyl-4-methoxy-1-benzothiophene
CID 130971610

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde (CID 131196622) is 4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde is CCc1cc(C=O)c(S)c2sccc12.
What is the InChIKey of 4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde?
The InChIKey is ZOZYXMVUYYYXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS2/c1-2-7-5-8(6-12)10(13)11-9(7)3-4-14-11/h3-6,13H,2H2,1H3.
What are the key properties of 4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde?
4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde has a molecular weight of 222.33 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-sulfanyl-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 131196622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).