2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone

C17H17NOS — CID 62206768

IUPAC2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)CN2Cc3ccccc3C2)cc1
InChIInChI=1S/C17H17NOS/c1-20-16-8-6-13(7-9-16)17(19)12-18-10-14-4-2-3-5-15(14)11-18/h2-9H,10-12H2,1H3
InChIKeyFJIFUOYFQFHXBL-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.61
Rot. Bonds4

About 2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone

2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 62206768) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
PubChem CID62206768
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)CN2Cc3ccccc3C2)cc1
InChIInChI=1S/C17H17NOS/c1-20-16-8-6-13(7-9-16)17(19)12-18-10-14-4-2-3-5-15(14)11-18/h2-9H,10-12H2,1H3
InChIKeyFJIFUOYFQFHXBL-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 43227541
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylsulfanylphenyl)ethanone
CID 82052829
1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62993989
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]azepane-2,7-dione
CID 62023423
2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride
CID 44723853
2-(3-ethyl-4-methylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 63633578
2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62974882
2-(2-methylindol-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62024292
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426
1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 55049854
2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 107393652

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone (CID 62206768) is 2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone is CSc1ccc(C(=O)CN2Cc3ccccc3C2)cc1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is FJIFUOYFQFHXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-20-16-8-6-13(7-9-16)17(19)12-18-10-14-4-2-3-5-15(14)11-18/h2-9H,10-12H2,1H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone?
2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 283.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 62206768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).