1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one

C10H14O4S — CID 104799392

IUPAC1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one
SMILESCc1ccoc1C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C10H14O4S/c1-8-5-6-14-10(8)9(11)4-3-7-15(2,12)13/h5-6H,3-4,7H2,1-2H3
InChIKeyFKQBTCAGMHYMLX-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.60
Rot. Bonds5

About 1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one

1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one (PubChem CID 104799392) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is 1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one
PubChem CID104799392
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one
SMILESCc1ccoc1C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C10H14O4S/c1-8-5-6-14-10(8)9(11)4-3-7-15(2,12)13/h5-6H,3-4,7H2,1-2H3
InChIKeyFKQBTCAGMHYMLX-UHFFFAOYSA-N
XLogP1.60
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one (CID 104799392) is 1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one is Cc1ccoc1C(=O)CCCS(C)(=O)=O.
What is the InChIKey of 1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is FKQBTCAGMHYMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-8-5-6-14-10(8)9(11)4-3-7-15(2,12)13/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one?
1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 230.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylfuran-2-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 104799392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).