ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate

C12H16O4S — CID 103485680

IUPACethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CSCc1ccco1
InChIInChI=1S/C12H16O4S/c1-2-15-12(14)6-5-10(13)8-17-9-11-4-3-7-16-11/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyRGTKWUNANCKWKP-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.43
Rot. Bonds8

About ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate

ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate (PubChem CID 103485680) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate
PubChem CID103485680
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nameethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CSCc1ccco1
InChIInChI=1S/C12H16O4S/c1-2-15-12(14)6-5-10(13)8-17-9-11-4-3-7-16-11/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyRGTKWUNANCKWKP-UHFFFAOYSA-N
XLogP2.43
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate
CID 2414801
ethyl 5-(furan-2-yl)-3-oxopentanoate
CID 10846117
1-(2-ethoxy-5-methylphenyl)-2-(furan-2-ylmethylsulfanyl)ethanone
CID 82050687
furan-2-ylmethyl 5-hydroxy-4-oxopentanoate
CID 174653423
methyl N-[2-(furan-2-ylmethylsulfanyl)acetyl]carbamate
CID 67704889
ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate
CID 63033737
ethyl 2-(furan-2-ylmethylsulfonyl)acetate
CID 15626811
2-(furan-2-ylmethylsulfanyl)-1-(4-propoxyphenyl)ethanone
CID 82050332
ethyl 2-[[2-(furan-2-yl)acetyl]amino]acetate
CID 110484571
ethyl 4-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111356097
3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate
CID 162128156
methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate
CID 10467102

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate?
The IUPAC name of ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate (CID 103485680) is ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate?
The canonical SMILES for ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate is CCOC(=O)CCC(=O)CSCc1ccco1.
What is the InChIKey of ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate?
The InChIKey is RGTKWUNANCKWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-2-15-12(14)6-5-10(13)8-17-9-11-4-3-7-16-11/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate?
ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate has a molecular weight of 256.32 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate is sourced from PubChem (CID 103485680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).