4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde

C11H10OS2 — CID 131014670

IUPAC4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCCc1c(S)ccc2sc(C=O)cc12
InChIInChI=1S/C11H10OS2/c1-2-8-9-5-7(6-12)14-11(9)4-3-10(8)13/h3-6,13H,2H2,1H3
InChIKeyXAOVFCCFNXRGHL-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.56
Rot. Bonds2

About 4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde

4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 131014670) has the molecular formula C11H10OS2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID131014670
Molecular FormulaC11H10OS2
Molecular Weight222.33 g/mol
Exact Mass222.02
IUPAC Name4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCCc1c(S)ccc2sc(C=O)cc12
InChIInChI=1S/C11H10OS2/c1-2-8-9-5-7(6-12)14-11(9)4-3-10(8)13/h3-6,13H,2H2,1H3
InChIKeyXAOVFCCFNXRGHL-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

4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130805891
4-chloro-5-ethyl-1-benzothiophene-2-carbaldehyde
CID 130926385
4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde
CID 131015688
5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131124404
3-ethyl-5-fluoro-1-benzothiophene-2-carbaldehyde
CID 130814481
4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde
CID 130803865
benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
5-amino-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130956428
3-ethyl-1-benzothiophene-2-carbaldehyde
CID 82374273
5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014628
3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131000569
2,5-dibromo-3-ethyl-1-benzothiophene
CID 131030787

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde (CID 131014670) is 4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde is CCc1c(S)ccc2sc(C=O)cc12.
What is the InChIKey of 4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is XAOVFCCFNXRGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS2/c1-2-8-9-5-7(6-12)14-11(9)4-3-10(8)13/h3-6,13H,2H2,1H3.
What are the key properties of 4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde?
4-ethyl-5-sulfanyl-1-benzothiophene-2-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-5-sulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131014670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).