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

C16H23NO3S — CID 115076253

IUPAC3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide
SMILESCC1(COc2cccc3c2CCNC3)CCCS(=O)(=O)C1
InChIInChI=1S/C16H23NO3S/c1-16(7-3-9-21(18,19)12-16)11-20-15-5-2-4-13-10-17-8-6-14(13)15/h2,4-5,17H,3,6-12H2,1H3
InChIKeyFXOFLEWWBDBDBE-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.93
Rot. Bonds3

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

3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide (PubChem CID 115076253) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide
PubChem CID115076253
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide
SMILESCC1(COc2cccc3c2CCNC3)CCCS(=O)(=O)C1
InChIInChI=1S/C16H23NO3S/c1-16(7-3-9-21(18,19)12-16)11-20-15-5-2-4-13-10-17-8-6-14(13)15/h2,4-5,17H,3,6-12H2,1H3
InChIKeyFXOFLEWWBDBDBE-UHFFFAOYSA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1H-isoindol-4-yloxymethyl)-3-methylthiane 1,1-dioxide
CID 115075883
3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-8-yloxymethyl)thiane 1,1-dioxide
CID 115076812
5-[(1-methylcyclohexyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076115
3-(2,3-dihydro-1H-indol-7-yloxymethyl)-3-methylthiane 1,1-dioxide
CID 115074990
5-[(2-methyl-1-propan-2-ylpiperidin-2-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076173
5-(1-methylcyclobutyl)oxy-1,2,3,4-tetrahydroisoquinoline
CID 115076117
4-[(1,4,4-trimethylcyclohexyl)methoxy]-2,3-dihydro-1H-isoindole
CID 115075833
2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide
CID 115076162
3-methyl-3-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide
CID 115075355
4-[(4-methyloxan-4-yl)methoxy]-2,3-dihydro-1H-isoindole
CID 115075865
8-[(3-methylthiolan-3-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076784
4-[(1-ethyl-4-methylpiperidin-4-yl)methoxy]-2,3-dihydro-1H-isoindole
CID 115075876

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide?
The IUPAC name of 3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide (CID 115076253) is 3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide.
What is the SMILES notation for 3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide?
The canonical SMILES for 3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide is CC1(COc2cccc3c2CCNC3)CCCS(=O)(=O)C1.
What is the InChIKey of 3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide?
The InChIKey is FXOFLEWWBDBDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(7-3-9-21(18,19)12-16)11-20-15-5-2-4-13-10-17-8-6-14(13)15/h2,4-5,17H,3,6-12H2,1H3.
What are the key properties of 3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide?
3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide has a molecular weight of 309.43 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide is sourced from PubChem (CID 115076253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).