1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone

C15H18O4S — CID 10637560

IUPAC1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C15H18O4S/c1-10-14(19-12(3)15(10)11(2)16)9-20(17,18)13-7-5-4-6-8-13/h4-8,10,14H,9H2,1-3H3/t10-,14-/m1/s1
InChIKeyXSUJXWJZJIUNDX-QMTHXVAHSA-N
MW294.37 g/mol
LogP2.36
Rot. Bonds4

About 1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone

1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone (PubChem CID 10637560) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone
PubChem CID10637560
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C15H18O4S/c1-10-14(19-12(3)15(10)11(2)16)9-20(17,18)13-7-5-4-6-8-13/h4-8,10,14H,9H2,1-3H3/t10-,14-/m1/s1
InChIKeyXSUJXWJZJIUNDX-QMTHXVAHSA-N
XLogP2.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990564
2-(Benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one
CID 86164356
(2S)-2-[(2S)-5-(benzenesulfonyl)-4-oxopentan-2-yl]-2H-furan-5-one
CID 135013584
(5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one
CID 154723088
5-(Benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one
CID 176436202
(5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one
CID 11098555
methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 11110416
(3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one
CID 11747170
4-(Benzenesulfonylmethyl)-2,2-dimethylfuran-3-one
CID 9816786
5-[1-(Benzenesulfonyl)-3-methylbut-2-enyl]oxolan-2-one
CID 13547082
[2-(Benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate
CID 22467063
Ethyl 2-(benzenesulfonyl)-4-methylpentanoate
CID 67252720

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone?
The IUPAC name of 1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone (CID 10637560) is 1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone?
The canonical SMILES for 1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone is CC(=O)C1=C(C)O[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of 1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone?
The InChIKey is XSUJXWJZJIUNDX-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H18O4S/c1-10-14(19-12(3)15(10)11(2)16)9-20(17,18)13-7-5-4-6-8-13/h4-8,10,14H,9H2,1-3H3/t10-,14-/m1/s1.
What are the key properties of 1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone?
1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone has a molecular weight of 294.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone is sourced from PubChem (CID 10637560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).