2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone

C18H17Cl2NOS — CID 121269785

IUPAC2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone
SMILESCSc1cccc2c1CN(C(=O)Cc1c(Cl)cccc1Cl)C2C
InChIInChI=1S/C18H17Cl2NOS/c1-11-12-5-3-8-17(23-2)14(12)10-21(11)18(22)9-13-15(19)6-4-7-16(13)20/h3-8,11H,9-10H2,1-2H3
InChIKeyNOKZBHZSBZVGMS-UHFFFAOYSA-N
MW366.31 g/mol
LogP5.36
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone

2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 121269785) has the molecular formula C18H17Cl2NOS and a molecular weight of 366.31 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone
PubChem CID121269785
Molecular FormulaC18H17Cl2NOS
Molecular Weight366.31 g/mol
Exact Mass365.04
IUPAC Name2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone
SMILESCSc1cccc2c1CN(C(=O)Cc1c(Cl)cccc1Cl)C2C
InChIInChI=1S/C18H17Cl2NOS/c1-11-12-5-3-8-17(23-2)14(12)10-21(11)18(22)9-13-15(19)6-4-7-16(13)20/h3-8,11H,9-10H2,1-2H3
InChIKeyNOKZBHZSBZVGMS-UHFFFAOYSA-N
XLogP5.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.31
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone (CID 121269785) is 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone is CSc1cccc2c1CN(C(=O)Cc1c(Cl)cccc1Cl)C2C.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is NOKZBHZSBZVGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NOS/c1-11-12-5-3-8-17(23-2)14(12)10-21(11)18(22)9-13-15(19)6-4-7-16(13)20/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone?
2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 366.31 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 121269785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).