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

C11H10OS2 — CID 130901424

IUPAC6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCCc1ccc2c(S)c(C=O)sc2c1
InChIInChI=1S/C11H10OS2/c1-2-7-3-4-8-9(5-7)14-10(6-12)11(8)13/h3-6,13H,2H2,1H3
InChIKeyYRSDGQDQAANAOW-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.56
Rot. Bonds2

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

6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 130901424) has the molecular formula C11H10OS2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID130901424
Molecular FormulaC11H10OS2
Molecular Weight222.33 g/mol
Exact Mass222.02
IUPAC Name6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCCc1ccc2c(S)c(C=O)sc2c1
InChIInChI=1S/C11H10OS2/c1-2-7-3-4-8-9(5-7)14-10(6-12)11(8)13/h3-6,13H,2H2,1H3
InChIKeyYRSDGQDQAANAOW-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

6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130985514
6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131196551
3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde
CID 131078285
3-ethyl-7-propyldibenzothiophene
CID 135251711
6-(bromomethyl)-3-fluoro-1-benzothiophene-2-carbaldehyde
CID 130898250
3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde
CID 142207600
3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131000569
3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
CID 904005
3-bromo-2-(chloromethyl)-6-ethyl-1-benzothiophene
CID 131119351
2-(bromomethyl)-6-ethyl-1-benzothiophen-3-amine
CID 131218254
2-chloro-6-ethyl-1-benzothiophene-4-thiol
CID 131190909
3-ethyl-1-benzothiophene-2-carbaldehyde
CID 82374273

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde (CID 130901424) is 6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde is CCc1ccc2c(S)c(C=O)sc2c1.
What is the InChIKey of 6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is YRSDGQDQAANAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS2/c1-2-7-3-4-8-9(5-7)14-10(6-12)11(8)13/h3-6,13H,2H2,1H3.
What are the key properties of 6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde?
6-ethyl-3-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 6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130901424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).