4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one

C15H19NO3S — CID 86730513

IUPAC4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one
SMILESCc1c(S(=O)CC2CCNCC2)ccc2c1COC2=O
InChIInChI=1S/C15H19NO3S/c1-10-13-8-19-15(17)12(13)2-3-14(10)20(18)9-11-4-6-16-7-5-11/h2-3,11,16H,4-9H2,1H3
InChIKeyXLMFNEAEABHBCQ-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.77
Rot. Bonds3

About 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one

4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one (PubChem CID 86730513) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one
PubChem CID86730513
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one
SMILESCc1c(S(=O)CC2CCNCC2)ccc2c1COC2=O
InChIInChI=1S/C15H19NO3S/c1-10-13-8-19-15(17)12(13)2-3-14(10)20(18)9-11-4-6-16-7-5-11/h2-3,11,16H,4-9H2,1H3
InChIKeyXLMFNEAEABHBCQ-UHFFFAOYSA-N
XLogP1.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one (CID 86730513) is 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one is Cc1c(S(=O)CC2CCNCC2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one?
The InChIKey is XLMFNEAEABHBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10-13-8-19-15(17)12(13)2-3-14(10)20(18)9-11-4-6-16-7-5-11/h2-3,11,16H,4-9H2,1H3.
What are the key properties of 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one?
4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one has a molecular weight of 293.39 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 86730513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).