1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone

C25H25NO2S — CID 166850819

IUPAC1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone
SMILESCSc1cc(CN2Cc3ccccc3C2)ccc1OCc1ccc(C(C)=O)cc1
InChIInChI=1S/C25H25NO2S/c1-18(27)21-10-7-19(8-11-21)17-28-24-12-9-20(13-25(24)29-2)14-26-15-22-5-3-4-6-23(22)16-26/h3-13H,14-17H2,1-2H3
InChIKeyJTABHCXYGNXCET-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.71
Rot. Bonds7

About 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone

1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone (PubChem CID 166850819) has the molecular formula C25H25NO2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone
PubChem CID166850819
Molecular FormulaC25H25NO2S
Molecular Weight403.55 g/mol
Exact Mass403.16
IUPAC Name1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone
SMILESCSc1cc(CN2Cc3ccccc3C2)ccc1OCc1ccc(C(C)=O)cc1
InChIInChI=1S/C25H25NO2S/c1-18(27)21-10-7-19(8-11-21)17-28-24-12-9-20(13-25(24)29-2)14-26-15-22-5-3-4-6-23(22)16-26/h3-13H,14-17H2,1-2H3
InChIKeyJTABHCXYGNXCET-UHFFFAOYSA-N
XLogP5.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone (CID 166850819) is 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone is CSc1cc(CN2Cc3ccccc3C2)ccc1OCc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone?
The InChIKey is JTABHCXYGNXCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2S/c1-18(27)21-10-7-19(8-11-21)17-28-24-12-9-20(13-25(24)29-2)14-26-15-22-5-3-4-6-23(22)16-26/h3-13H,14-17H2,1-2H3.
What are the key properties of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone?
1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone has a molecular weight of 403.55 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone is sourced from PubChem (CID 166850819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).