4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one

C15H20N2OS — CID 169179363

IUPAC4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one
SMILESCSc1cc(CN2CCCCC2)cc2c1CNC2=O
InChIInChI=1S/C15H20N2OS/c1-19-14-8-11(10-17-5-3-2-4-6-17)7-12-13(14)9-16-15(12)18/h7-8H,2-6,9-10H2,1H3,(H,16,18)
InChIKeyYQUUDPXPOJGZNX-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.64
Rot. Bonds3

About 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one

4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one (PubChem CID 169179363) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one
PubChem CID169179363
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one
SMILESCSc1cc(CN2CCCCC2)cc2c1CNC2=O
InChIInChI=1S/C15H20N2OS/c1-19-14-8-11(10-17-5-3-2-4-6-17)7-12-13(14)9-16-15(12)18/h7-8H,2-6,9-10H2,1H3,(H,16,18)
InChIKeyYQUUDPXPOJGZNX-UHFFFAOYSA-N
XLogP2.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one (CID 169179363) is 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one is CSc1cc(CN2CCCCC2)cc2c1CNC2=O.
What is the InChIKey of 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is YQUUDPXPOJGZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-19-14-8-11(10-17-5-3-2-4-6-17)7-12-13(14)9-16-15(12)18/h7-8H,2-6,9-10H2,1H3,(H,16,18).
What are the key properties of 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one?
4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 276.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 169179363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).