3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde

C11H10OS2 — CID 131000569

IUPAC3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESCCc1c(S)sc2cc(C=O)ccc12
InChIInChI=1S/C11H10OS2/c1-2-8-9-4-3-7(6-12)5-10(9)14-11(8)13/h3-6,13H,2H2,1H3
InChIKeyDYBMNNWXZDZBCL-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.56
Rot. Bonds2

About 3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde

3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde (PubChem CID 131000569) has the molecular formula C11H10OS2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
PubChem CID131000569
Molecular FormulaC11H10OS2
Molecular Weight222.33 g/mol
Exact Mass222.02
IUPAC Name3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESCCc1c(S)sc2cc(C=O)ccc12
InChIInChI=1S/C11H10OS2/c1-2-8-9-4-3-7(6-12)5-10(9)14-11(8)13/h3-6,13H,2H2,1H3
InChIKeyDYBMNNWXZDZBCL-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'}

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Related Compounds

2,3-dibutyl-1-benzothiophene-6-carbaldehyde
CID 134965901
3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde
CID 131078285
4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014670
2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde
CID 130961260
2-ethyl-3-fluoro-1-benzothiophene-5-carbaldehyde
CID 130970968
6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130901424
6-formyl-2-methyl-1-benzothiophene-3-carbonitrile
CID 130883929
3-fluoro-2-iodo-1-benzothiophene-6-carbaldehyde
CID 131060053
2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde
CID 130805636
16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde
CID 130242570
3-ethyl-1-benzothiophene-2-carbaldehyde
CID 82374273
3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
CID 101211724

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde (CID 131000569) is 3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde is CCc1c(S)sc2cc(C=O)ccc12.
What is the InChIKey of 3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
The InChIKey is DYBMNNWXZDZBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS2/c1-2-8-9-4-3-7(6-12)5-10(9)14-11(8)13/h3-6,13H,2H2,1H3.
What are the key properties of 3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
3-ethyl-2-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 3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 131000569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).