2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide

C15H21NO3S — CID 115076162

IUPAC2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1COc1cccc2c1CCNC2
InChIInChI=1S/C15H21NO3S/c17-20(18)9-2-1-5-13(20)11-19-15-6-3-4-12-10-16-8-7-14(12)15/h3-4,6,13,16H,1-2,5,7-11H2
InChIKeyDPMSZEDMLINTSR-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.68
Rot. Bonds3

About 2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide

2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide (PubChem CID 115076162) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide
PubChem CID115076162
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1COc1cccc2c1CCNC2
InChIInChI=1S/C15H21NO3S/c17-20(18)9-2-1-5-13(20)11-19-15-6-3-4-12-10-16-8-7-14(12)15/h3-4,6,13,16H,1-2,5,7-11H2
InChIKeyDPMSZEDMLINTSR-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1H-indol-4-yloxymethyl)thiane 1,1-dioxide
CID 115074356
5-(thiolan-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
CID 115076151
3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide
CID 115076253
5-[(1-ethylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076184
8-(cyclobutylmethoxy)-1,2,3,4-tetrahydroisoquinoline
CID 115076665
5-[(1-methylcyclohexyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076115
8-(thian-2-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
CID 115076723
4-(azetidin-3-ylmethoxy)-2,3-dihydro-1H-isoindole
CID 115075810
5-(1-methylpiperidin-3-yl)oxy-1,2,3,4-tetrahydroisoquinoline
CID 115076283
8-[(1-methylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076740
2-(2,3-dihydro-1H-inden-4-yloxymethyl)piperidine;hydrochloride
CID 164888275
8-(oxan-4-ylmethoxy)-1,2,3,4-tetrahydroisoquinoline
CID 115076793

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide?
The IUPAC name of 2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide (CID 115076162) is 2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide?
The canonical SMILES for 2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide is O=S1(=O)CCCCC1COc1cccc2c1CCNC2.
What is the InChIKey of 2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide?
The InChIKey is DPMSZEDMLINTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-20(18)9-2-1-5-13(20)11-19-15-6-3-4-12-10-16-8-7-14(12)15/h3-4,6,13,16H,1-2,5,7-11H2.
What are the key properties of 2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide?
2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide has a molecular weight of 295.40 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide is sourced from PubChem (CID 115076162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).