1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone

C15H18O4S — CID 107767760

IUPAC1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone
SMILESCCC(C)CS(=O)(=O)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H18O4S/c1-3-11(2)9-20(17,18)10-13(16)15-8-12-6-4-5-7-14(12)19-15/h4-8,11H,3,9-10H2,1-2H3
InChIKeyNVNMRSDKNSMEQX-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.08
Rot. Bonds6

About 1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone

1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone (PubChem CID 107767760) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone
PubChem CID107767760
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone
SMILESCCC(C)CS(=O)(=O)CC(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H18O4S/c1-3-11(2)9-20(17,18)10-13(16)15-8-12-6-4-5-7-14(12)19-15/h4-8,11H,3,9-10H2,1-2H3
InChIKeyNVNMRSDKNSMEQX-UHFFFAOYSA-N
XLogP3.08
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Acetylbenzofuran
CID 15435
Ethanone, 1-(3-methyl-2-benzofuranyl)-
CID 2507689
1-Benzofuran-2-yl(2-thienyl)methanone
CID 684173
Ethyl 6-(1-benzofuran-3-ylmethylsulfonyl)cyclohexene-1-carboxylate
CID 44567350
Ethyl 6-(1-benzofuran-2-ylmethylsulfonyl)cyclohexene-1-carboxylate
CID 44567360
1-(1-Benzofuran-2-yl)-2-(phenylsulfonyl)ethanone
CID 15146467
1-(3-Ethyl-1-benzofuran-2-yl)ethan-1-one
CID 3860328
1-(1-Benzofuran-2-yl)-2-methylsulfanyl-2-phenylethanone
CID 11231375
1-(1-Benzofuran-2-yl)-2-methylsulfinylethanone
CID 45104335
1-(4-Methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone
CID 53233010
1-(5-Methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone
CID 53233117
1-(6-Methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone
CID 53233118

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone (CID 107767760) is 1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone is CCC(C)CS(=O)(=O)CC(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone?
The InChIKey is NVNMRSDKNSMEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-3-11(2)9-20(17,18)10-13(16)15-8-12-6-4-5-7-14(12)19-15/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of 1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone?
1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone has a molecular weight of 294.37 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone is sourced from PubChem (CID 107767760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).