3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide

C13H17NO3S — CID 115075941

IUPAC3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide
SMILESCC1(Oc2ccc3c(c2)CNC3)CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO3S/c1-13(4-5-18(15,16)9-13)17-12-3-2-10-7-14-8-11(10)6-12/h2-3,6,14H,4-5,7-9H2,1H3
InChIKeyQNYUOWDOMGUEEL-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.25
Rot. Bonds2

About 3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide

3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide (PubChem CID 115075941) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide
PubChem CID115075941
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide
SMILESCC1(Oc2ccc3c(c2)CNC3)CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO3S/c1-13(4-5-18(15,16)9-13)17-12-3-2-10-7-14-8-11(10)6-12/h2-3,6,14H,4-5,7-9H2,1H3
InChIKeyQNYUOWDOMGUEEL-UHFFFAOYSA-N
XLogP1.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide?
The IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide (CID 115075941) is 3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide.
What is the SMILES notation for 3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide?
The canonical SMILES for 3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide is CC1(Oc2ccc3c(c2)CNC3)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide?
The InChIKey is QNYUOWDOMGUEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(4-5-18(15,16)9-13)17-12-3-2-10-7-14-8-11(10)6-12/h2-3,6,14H,4-5,7-9H2,1H3.
What are the key properties of 3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide?
3-(2,3-dihydro-1H-isoindol-5-yloxy)-3-methylthiolane 1,1-dioxide has a molecular weight of 267.35 g/mol, XLogP of 1.25, 2 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-5-yloxy)-3-methylthiolane 1,1-dioxide is sourced from PubChem (CID 115075941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).