2-ethyl-3-methylsulfonyl-3H-isoindol-1-one

C11H13NO3S — CID 154314437

IUPAC2-ethyl-3-methylsulfonyl-3H-isoindol-1-one
SMILESCCN1C(=O)c2ccccc2C1S(C)(=O)=O
InChIInChI=1S/C11H13NO3S/c1-3-12-10(13)8-6-4-5-7-9(8)11(12)16(2,14)15/h4-7,11H,3H2,1-2H3
InChIKeyWBRNQDLTDFZGFB-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.21
Rot. Bonds2

About 2-ethyl-3-methylsulfonyl-3H-isoindol-1-one

2-ethyl-3-methylsulfonyl-3H-isoindol-1-one (PubChem CID 154314437) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-ethyl-3-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-ethyl-3-methylsulfonyl-3H-isoindol-1-one
PubChem CID154314437
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-ethyl-3-methylsulfonyl-3H-isoindol-1-one
SMILESCCN1C(=O)c2ccccc2C1S(C)(=O)=O
InChIInChI=1S/C11H13NO3S/c1-3-12-10(13)8-6-4-5-7-9(8)11(12)16(2,14)15/h4-7,11H,3H2,1-2H3
InChIKeyWBRNQDLTDFZGFB-UHFFFAOYSA-N
XLogP1.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one
CID 102139926
3-ethoxy-2-(methoxymethyl)-3H-isoindol-1-one
CID 135011203
2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one
CID 121010627
(2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one
CID 125490718
2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 143155464
3-ethyl-2-(2-fluoro-4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 138057442
3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
CID 143664494
2-ethylsulfonylisoindole-1,3-dione
CID 59677957
(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one
CID 11129723
2-(2,2-dimethylpentyl)-3-methyl-3H-isoindol-1-one;ethane;hydrate
CID 142212599
14-ethyl-15-methyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaen-8-one
CID 23263886
(3aS,8bS)-1-ethyl-3a,8b-dihydro-3H-indeno[1,2-b]pyrrole-2,4-dione
CID 125421492

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 2-ethyl-3-methylsulfonyl-3H-isoindol-1-one (CID 154314437) is 2-ethyl-3-methylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 2-ethyl-3-methylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 2-ethyl-3-methylsulfonyl-3H-isoindol-1-one is CCN1C(=O)c2ccccc2C1S(C)(=O)=O.
What is the InChIKey of 2-ethyl-3-methylsulfonyl-3H-isoindol-1-one?
The InChIKey is WBRNQDLTDFZGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-3-12-10(13)8-6-4-5-7-9(8)11(12)16(2,14)15/h4-7,11H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-methylsulfonyl-3H-isoindol-1-one?
2-ethyl-3-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 239.30 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 154314437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).