1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone

C13H14O4S2 — CID 63659750

IUPAC1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone
SMILESCS(=O)(=O)CCSCC(=O)c1coc2ccccc12
InChIInChI=1S/C13H14O4S2/c1-19(15,16)7-6-18-9-12(14)11-8-17-13-5-3-2-4-10(11)13/h2-5,8H,6-7,9H2,1H3
InChIKeyRHIDDHJJIRZSCJ-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.39
Rot. Bonds6

About 1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone

1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone (PubChem CID 63659750) has the molecular formula C13H14O4S2 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone
PubChem CID63659750
Molecular FormulaC13H14O4S2
Molecular Weight298.38 g/mol
Exact Mass298.03
IUPAC Name1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone
SMILESCS(=O)(=O)CCSCC(=O)c1coc2ccccc12
InChIInChI=1S/C13H14O4S2/c1-19(15,16)7-6-18-9-12(14)11-8-17-13-5-3-2-4-10(11)13/h2-5,8H,6-7,9H2,1H3
InChIKeyRHIDDHJJIRZSCJ-UHFFFAOYSA-N
XLogP2.39
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzofuran-3-yl)-2-butan-2-ylsulfanylethanone
CID 43802021
1-(1-benzofuran-3-yl)-2-propan-2-ylsulfonylethanone
CID 64635615
1-(1-benzofuran-3-yl)-2-chloroethanone
CID 77174807
CID 89242212
CID 89242212
1-(1-benzofuran-3-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 43802131
1-(1-benzofuran-3-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43794594
1-(1-benzofuran-3-yl)-2-pyrimidin-4-ylsulfanylethanone
CID 55228253
1-(1-benzofuran-3-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 115383260
1-(1-benzofuran-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 60875235
1-(1-benzofuran-3-yl)-2-(oxan-4-ylsulfanyl)ethanone
CID 62997188
1-(1-benzofuran-3-yl)-2-[ethyl(propan-2-yl)amino]ethanone
CID 43795122
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione
CID 62024167

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone?
The IUPAC name of 1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone (CID 63659750) is 1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone.
What is the SMILES notation for 1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone?
The canonical SMILES for 1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone is CS(=O)(=O)CCSCC(=O)c1coc2ccccc12.
What is the InChIKey of 1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone?
The InChIKey is RHIDDHJJIRZSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S2/c1-19(15,16)7-6-18-9-12(14)11-8-17-13-5-3-2-4-10(11)13/h2-5,8H,6-7,9H2,1H3.
What are the key properties of 1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone?
1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone has a molecular weight of 298.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-3-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone is sourced from PubChem (CID 63659750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).