4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole

C10H13NO2S — CID 115104525

IUPAC4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole
SMILESCS(=O)(=O)Cc1cccc2c1CNC2
InChIInChI=1S/C10H13NO2S/c1-14(12,13)7-9-4-2-3-8-5-11-6-10(8)9/h2-4,11H,5-7H2,1H3
InChIKeyJXTYADJBPCYVQO-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.83
Rot. Bonds2

About 4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole

4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole (PubChem CID 115104525) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole
PubChem CID115104525
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole
SMILESCS(=O)(=O)Cc1cccc2c1CNC2
InChIInChI=1S/C10H13NO2S/c1-14(12,13)7-9-4-2-3-8-5-11-6-10(8)9/h2-4,11H,5-7H2,1H3
InChIKeyJXTYADJBPCYVQO-UHFFFAOYSA-N
XLogP0.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(methylsulfonylmethyl)-2,3-dihydro-1H-indole
CID 115103899
ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 166485971
1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide
CID 82842529
1,2-difluoro-3-(methylsulfonylmethyl)benzene
CID 2761430
4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104290
[2-(methylsulfonylmethyl)phenyl]methanamine
CID 64697035
ethane;N-methyl-2,3-dihydro-1H-isoindol-4-amine
CID 170747588
2,3-dihydro-1H-isoindole;propane
CID 143664117
2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026
4-(1-fluoroethyl)-2,3-dihydro-1H-isoindole
CID 84652151
7-(methylsulfonylmethyl)-2,1-benzoxazole
CID 90817262
2-(2,3-dihydro-1H-isoindol-4-yloxy)acetic acid
CID 84664529

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole?
The IUPAC name of 4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole (CID 115104525) is 4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole is CS(=O)(=O)Cc1cccc2c1CNC2.
What is the InChIKey of 4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole?
The InChIKey is JXTYADJBPCYVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-14(12,13)7-9-4-2-3-8-5-11-6-10(8)9/h2-4,11H,5-7H2,1H3.
What are the key properties of 4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole?
4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole has a molecular weight of 211.29 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 115104525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).