1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone

C14H16O2S — CID 43802021

IUPAC1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone
SMILESCCC(C)SCC(=O)c1coc2ccccc12
InChIInChI=1S/C14H16O2S/c1-3-10(2)17-9-13(15)12-8-16-14-7-5-4-6-11(12)14/h4-8,10H,3,9H2,1-2H3
InChIKeyJWWRDVHGSCCUSD-UHFFFAOYSA-N
MW248.35 g/mol
LogP4.15
Rot. Bonds5

About 1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone

1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone (PubChem CID 43802021) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone
PubChem CID43802021
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone
SMILESCCC(C)SCC(=O)c1coc2ccccc12
InChIInChI=1S/C14H16O2S/c1-3-10(2)17-9-13(15)12-8-16-14-7-5-4-6-11(12)14/h4-8,10H,3,9H2,1-2H3
InChIKeyJWWRDVHGSCCUSD-UHFFFAOYSA-N
XLogP4.15
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one
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1-(1-benzofuran-3-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43794594
CID 89242212
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CID 77174807
1-(1-benzofuran-3-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 43802131
1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone
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1-(1-benzofuran-3-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
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1-(1-benzofuran-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone?
The IUPAC name of 1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone (CID 43802021) is 1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone.
What is the SMILES notation for 1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone?
The canonical SMILES for 1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone is CCC(C)SCC(=O)c1coc2ccccc12.
What is the InChIKey of 1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone?
The InChIKey is JWWRDVHGSCCUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-3-10(2)17-9-13(15)12-8-16-14-7-5-4-6-11(12)14/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone?
1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone has a molecular weight of 248.35 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone is sourced from PubChem (CID 43802021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).