2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one

C15H18N2O3S — CID 166845794

IUPAC2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one
SMILESCSCc1ccc2c(c1)CN(C1CCC(=O)NC1O)C2=O
InChIInChI=1S/C15H18N2O3S/c1-21-8-9-2-3-11-10(6-9)7-17(15(11)20)12-4-5-13(18)16-14(12)19/h2-3,6,12,14,19H,4-5,7-8H2,1H3,(H,16,18)
InChIKeyFNYUJOIILFGQPY-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.10
Rot. Bonds3

About 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one

2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one (PubChem CID 166845794) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one
PubChem CID166845794
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one
SMILESCSCc1ccc2c(c1)CN(C1CCC(=O)NC1O)C2=O
InChIInChI=1S/C15H18N2O3S/c1-21-8-9-2-3-11-10(6-9)7-17(15(11)20)12-4-5-13(18)16-14(12)19/h2-3,6,12,14,19H,4-5,7-8H2,1H3,(H,16,18)
InChIKeyFNYUJOIILFGQPY-UHFFFAOYSA-N
XLogP1.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 146547624
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-propan-2-yloxy-3H-isoindol-1-one
CID 146518003
5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 174283336
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[(1R,2R)-2-(4-methylpiperidin-1-yl)cyclopentyl]oxy-3H-isoindol-1-one
CID 170102306
N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide
CID 156528084
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one
CID 171075744
2-(2-hydroxy-6-oxopiperidin-3-yl)-6-piperazin-1-yl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 167241836
4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 134359464
N-(2-cyclobutyloxypyrimidin-4-yl)-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 176971917
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 170313540

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one?
The IUPAC name of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one (CID 166845794) is 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one is CSCc1ccc2c(c1)CN(C1CCC(=O)NC1O)C2=O.
What is the InChIKey of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one?
The InChIKey is FNYUJOIILFGQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-21-8-9-2-3-11-10(6-9)7-17(15(11)20)12-4-5-13(18)16-14(12)19/h2-3,6,12,14,19H,4-5,7-8H2,1H3,(H,16,18).
What are the key properties of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one?
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one has a molecular weight of 306.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 166845794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).