1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone

C9H12O4S2 — CID 63659050

IUPAC1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone
SMILESCS(=O)(=O)CCSCC(=O)c1ccco1
InChIInChI=1S/C9H12O4S2/c1-15(11,12)6-5-14-7-8(10)9-3-2-4-13-9/h2-4H,5-7H2,1H3
InChIKeySKIJKEZCCQLELB-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.24
Rot. Bonds6

About 1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone

1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone (PubChem CID 63659050) has the molecular formula C9H12O4S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone
PubChem CID63659050
Molecular FormulaC9H12O4S2
Molecular Weight248.32 g/mol
Exact Mass248.02
IUPAC Name1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone
SMILESCS(=O)(=O)CCSCC(=O)c1ccco1
InChIInChI=1S/C9H12O4S2/c1-15(11,12)6-5-14-7-8(10)9-3-2-4-13-9/h2-4H,5-7H2,1H3
InChIKeySKIJKEZCCQLELB-UHFFFAOYSA-N
XLogP1.24
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.24
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-(2-methylsulfonylethylsulfanyl)ethanone
CID 63659750
2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone
CID 79682024
[2-(furan-2-yl)-2-oxoethyl] methanesulfonate
CID 14292729
furan-2-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94897133
1-(furan-2-yl)-2-(2-methylphenyl)sulfanylethanone
CID 60892791
furan-2-carboxylic acid;gold
CID 174701575
1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 62875308
ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
2-(3-methylsulfonylpropylsulfanylmethyl)furan
CID 71930272
1-(furan-2-yl)-2-(3-methylbutan-2-ylsulfonyl)ethanone
CID 107767579
furan-2-carboxylic acid;methanol
CID 70611195
calcium;1-(furan-2-yl)butane-1,3-dione;hydride
CID 173386868

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone?
The IUPAC name of 1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone (CID 63659050) is 1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone.
What is the SMILES notation for 1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone?
The canonical SMILES for 1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone is CS(=O)(=O)CCSCC(=O)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone?
The InChIKey is SKIJKEZCCQLELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S2/c1-15(11,12)6-5-14-7-8(10)9-3-2-4-13-9/h2-4H,5-7H2,1H3.
What are the key properties of 1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone?
1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone has a molecular weight of 248.32 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone is sourced from PubChem (CID 63659050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).