1-(furan-2-yl)-3-methylsulfonylbutan-2-one

C9H12O4S — CID 115795563

IUPAC1-(furan-2-yl)-3-methylsulfonylbutan-2-one
SMILESCC(C(=O)Cc1ccco1)S(C)(=O)=O
InChIInChI=1S/C9H12O4S/c1-7(14(2,11)12)9(10)6-8-4-3-5-13-8/h3-5,7H,6H2,1-2H3
InChIKeyXUNOKMFLDLXMIG-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.82
Rot. Bonds4

About 1-(furan-2-yl)-3-methylsulfonylbutan-2-one

1-(furan-2-yl)-3-methylsulfonylbutan-2-one (PubChem CID 115795563) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-(furan-2-yl)-3-methylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(furan-2-yl)-3-methylsulfonylbutan-2-one
PubChem CID115795563
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name1-(furan-2-yl)-3-methylsulfonylbutan-2-one
SMILESCC(C(=O)Cc1ccco1)S(C)(=O)=O
InChIInChI=1S/C9H12O4S/c1-7(14(2,11)12)9(10)6-8-4-3-5-13-8/h3-5,7H,6H2,1-2H3
InChIKeyXUNOKMFLDLXMIG-UHFFFAOYSA-N
XLogP0.82
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-1-(furan-2-yl)propan-2-yl]-2-methylsulfonylpropanamide
CID 94171682
3-ethyl-1-(furan-2-yl)pentan-2-one
CID 115795583
3-ethoxy-1-(furan-2-yl)butan-2-one
CID 83171550
3-(furan-2-yl)-1,1-diphenylpropan-2-one
CID 83171492
1-(furan-2-yl)-5-methylhexan-2-one
CID 83172823
2-methylpropyl 2-(furan-2-yl)acetate
CID 156705031
1-(furan-2-yl)-6-methylheptan-2-one
CID 123946123
2-[[2-(furan-2-yl)acetyl]-methylamino]propanoic acid
CID 110834471
4-ethyl-1-(furan-2-yl)hexan-3-one
CID 105117415
2-(furan-2-yl)-N,N-dipropylacetamide
CID 110690666
1-(furan-2-yl)-5-methylhexan-3-one
CID 15073810
1-(furan-2-yl)-3-(4-methylphenyl)propan-2-one
CID 83172579

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-3-methylsulfonylbutan-2-one?
The IUPAC name of 1-(furan-2-yl)-3-methylsulfonylbutan-2-one (CID 115795563) is 1-(furan-2-yl)-3-methylsulfonylbutan-2-one.
What is the SMILES notation for 1-(furan-2-yl)-3-methylsulfonylbutan-2-one?
The canonical SMILES for 1-(furan-2-yl)-3-methylsulfonylbutan-2-one is CC(C(=O)Cc1ccco1)S(C)(=O)=O.
What is the InChIKey of 1-(furan-2-yl)-3-methylsulfonylbutan-2-one?
The InChIKey is XUNOKMFLDLXMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-7(14(2,11)12)9(10)6-8-4-3-5-13-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(furan-2-yl)-3-methylsulfonylbutan-2-one?
1-(furan-2-yl)-3-methylsulfonylbutan-2-one has a molecular weight of 216.26 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-3-methylsulfonylbutan-2-one is sourced from PubChem (CID 115795563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).