3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide

C15H21NO3S — CID 115075883

IUPAC3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide
SMILESCC1(COc2cccc3c2CNC3)CCCS(=O)(=O)C1
InChIInChI=1S/C15H21NO3S/c1-15(6-3-7-20(17,18)11-15)10-19-14-5-2-4-12-8-16-9-13(12)14/h2,4-5,16H,3,6-11H2,1H3
InChIKeyIUXMWNVWLZYUPH-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.88
Rot. Bonds3

About 3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide

3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide (PubChem CID 115075883) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide
PubChem CID115075883
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide
SMILESCC1(COc2cccc3c2CNC3)CCCS(=O)(=O)C1
InChIInChI=1S/C15H21NO3S/c1-15(6-3-7-20(17,18)11-15)10-19-14-5-2-4-12-8-16-9-13(12)14/h2,4-5,16H,3,6-11H2,1H3
InChIKeyIUXMWNVWLZYUPH-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-8-yloxymethyl)thiane 1,1-dioxide
CID 115076812
3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide
CID 115076253
3-(2,3-dihydro-1H-indol-7-yloxymethyl)-3-methylthiane 1,1-dioxide
CID 115074990
5-[(1-methylcyclohexyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076115
4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole
CID 115075833
4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole
CID 115075865
4-[(1-ethyl-4-methylpiperidin-4-yl)methoxy]-2,3-dihydro-1H-isoindole
CID 115075876
8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076784
2-(2,3-dihydro-1H-isoindol-4-yloxy)acetic acid
CID 84664529
3-methyl-3-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide
CID 115075355
5-[(2-methyl-1-propan-2-ylpiperidin-2-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076173
4-(2,2-difluoroethoxy)-2,3-dihydro-1H-isoindole
CID 115075898

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide?
The IUPAC name of 3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide (CID 115075883) is 3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide.
What is the SMILES notation for 3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide?
The canonical SMILES for 3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide is CC1(COc2cccc3c2CNC3)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide?
The InChIKey is IUXMWNVWLZYUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(6-3-7-20(17,18)11-15)10-19-14-5-2-4-12-8-16-9-13(12)14/h2,4-5,16H,3,6-11H2,1H3.
What are the key properties of 3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide?
3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide has a molecular weight of 295.40 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide is sourced from PubChem (CID 115075883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).