1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone

C17H19NOS — CID 10946047

IUPAC1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone
SMILESCSCCc1c2c(cn1C(C)=O)CCc1ccccc1-2
InChIInChI=1S/C17H19NOS/c1-12(19)18-11-14-8-7-13-5-3-4-6-15(13)17(14)16(18)9-10-20-2/h3-6,11H,7-10H2,1-2H3
InChIKeyGYNNGAXKABNZLN-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.82
Rot. Bonds3

About 1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone

1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone (PubChem CID 10946047) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone
PubChem CID10946047
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone
SMILESCSCCc1c2c(cn1C(C)=O)CCc1ccccc1-2
InChIInChI=1S/C17H19NOS/c1-12(19)18-11-14-8-7-13-5-3-4-6-15(13)17(14)16(18)9-10-20-2/h3-6,11H,7-10H2,1-2H3
InChIKeyGYNNGAXKABNZLN-UHFFFAOYSA-N
XLogP3.82
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone?
The IUPAC name of 1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone (CID 10946047) is 1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone?
The canonical SMILES for 1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone is CSCCc1c2c(cn1C(C)=O)CCc1ccccc1-2.
What is the InChIKey of 1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone?
The InChIKey is GYNNGAXKABNZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12(19)18-11-14-8-7-13-5-3-4-6-15(13)17(14)16(18)9-10-20-2/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone?
1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone has a molecular weight of 285.41 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylsulfanylethyl)-4,5-dihydrobenzo[e]isoindol-2-yl]ethanone is sourced from PubChem (CID 10946047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).