ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate

C13H12O4S — CID 930826

IUPACethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1oc2ccccc2c1C=O
InChIInChI=1S/C13H12O4S/c1-2-16-12(15)8-18-13-10(7-14)9-5-3-4-6-11(9)17-13/h3-7H,2,8H2,1H3
InChIKeyKNKQKACVEBTFQZ-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.90
Rot. Bonds5

About ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate

ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate (PubChem CID 930826) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate
PubChem CID930826
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Nameethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1oc2ccccc2c1C=O
InChIInChI=1S/C13H12O4S/c1-2-16-12(15)8-18-13-10(7-14)9-5-3-4-6-11(9)17-13/h3-7H,2,8H2,1H3
InChIKeyKNKQKACVEBTFQZ-UHFFFAOYSA-N
XLogP2.90
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
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ethyl 2-(1-ethylindol-3-yl)sulfanylacetate
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ethyl 2-[(10-formylanthracen-9-yl)methyl-methylamino]acetate
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ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate
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ethyl 2-(4-aminoquinazolin-2-yl)sulfanylacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate (CID 930826) is ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate is CCOC(=O)CSc1oc2ccccc2c1C=O.
What is the InChIKey of ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate?
The InChIKey is KNKQKACVEBTFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-2-16-12(15)8-18-13-10(7-14)9-5-3-4-6-11(9)17-13/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate?
ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate has a molecular weight of 264.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-formyl-1-benzofuran-2-yl)sulfanyl]acetate is sourced from PubChem (CID 930826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).