ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate

C12H16O5S — CID 162624334

IUPACethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)c(CSCCO)o1
InChIInChI=1S/C12H16O5S/c1-3-16-12(15)10-6-9(8(2)14)11(17-10)7-18-5-4-13/h6,13H,3-5,7H2,1-2H3
InChIKeyQJSXRNLUHWJWJZ-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.88
Rot. Bonds7

About ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate

ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate (PubChem CID 162624334) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate
PubChem CID162624334
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Nameethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)c(CSCCO)o1
InChIInChI=1S/C12H16O5S/c1-3-16-12(15)10-6-9(8(2)14)11(17-10)7-18-5-4-13/h6,13H,3-5,7H2,1-2H3
InChIKeyQJSXRNLUHWJWJZ-UHFFFAOYSA-N
XLogP1.88
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate
CID 58610580
[amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium
CID 3619747
4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 90126077
ethyl 5-acetyl-2-(trifluoromethyl)furan-3-carboxylate
CID 133054703
ethyl 2-methyl-5-prop-1-en-2-ylfuran-3-carboxylate
CID 121223435
ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate
CID 71505233
ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
CID 133064995
ethyl 9-(hydroxymethyl)-[1]benzofuro[3,2-e][1]benzofuran-2-carboxylate
CID 15170240
ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate
CID 15180431
ethyl 4-(aminomethyl)-5-(trifluoromethyl)furan-2-carboxylate
CID 133061146
ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate
CID 82531263
ethyl 2-acetyl-4-aminobenzoate
CID 70477143

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate (CID 162624334) is ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate is CCOC(=O)c1cc(C(C)=O)c(CSCCO)o1.
What is the InChIKey of ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate?
The InChIKey is QJSXRNLUHWJWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-3-16-12(15)10-6-9(8(2)14)11(17-10)7-18-5-4-13/h6,13H,3-5,7H2,1-2H3.
What are the key properties of ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate?
ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate has a molecular weight of 272.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylate is sourced from PubChem (CID 162624334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).