5-methylsulfonyl-2,3-dihydro-1H-isoindole

C9H11NO2S — CID 122493957

IUPAC5-methylsulfonyl-2,3-dihydro-1H-isoindole
SMILESCS(=O)(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C9H11NO2S/c1-13(11,12)9-3-2-7-5-10-6-8(7)4-9/h2-4,10H,5-6H2,1H3
InChIKeySSQHAKWDOZBZFV-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.69
Rot. Bonds1

About 5-methylsulfonyl-2,3-dihydro-1H-isoindole

5-methylsulfonyl-2,3-dihydro-1H-isoindole (PubChem CID 122493957) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 5-methylsulfonyl-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-methylsulfonyl-2,3-dihydro-1H-isoindole
PubChem CID122493957
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name5-methylsulfonyl-2,3-dihydro-1H-isoindole
SMILESCS(=O)(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C9H11NO2S/c1-13(11,12)9-3-2-7-5-10-6-8(7)4-9/h2-4,10H,5-6H2,1H3
InChIKeySSQHAKWDOZBZFV-UHFFFAOYSA-N
XLogP0.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride
CID 175195394
7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 23336575
methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 88641424
N-methyl-N-(2-methylsulfonylethyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422271
2,3-dihydro-1H-isoindol-5-yl methanesulfonate
CID 18630962
N-propyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421701
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120724268
N-pentan-3-yl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421711
5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107421717
(3R)-3-(fluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 100950995
N-propan-2-yl-N-propyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421853
N-butan-2-yl-N-ethyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421858

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-methylsulfonyl-2,3-dihydro-1H-isoindole (CID 122493957) is 5-methylsulfonyl-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-methylsulfonyl-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-methylsulfonyl-2,3-dihydro-1H-isoindole is CS(=O)(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of 5-methylsulfonyl-2,3-dihydro-1H-isoindole?
The InChIKey is SSQHAKWDOZBZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-13(11,12)9-3-2-7-5-10-6-8(7)4-9/h2-4,10H,5-6H2,1H3.
What are the key properties of 5-methylsulfonyl-2,3-dihydro-1H-isoindole?
5-methylsulfonyl-2,3-dihydro-1H-isoindole has a molecular weight of 197.26 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 122493957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).