1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine

C15H21NO4S — CID 106496340

IUPAC1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine
SMILESCNC(CS(=O)CC1CCCO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO4S/c1-16-13(9-21(17)8-12-3-2-6-18-12)11-4-5-14-15(7-11)20-10-19-14/h4-5,7,12-13,16H,2-3,6,8-10H2,1H3
InChIKeyZUIYNNOIWKPSII-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.60
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine

1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine (PubChem CID 106496340) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine
PubChem CID106496340
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine
SMILESCNC(CS(=O)CC1CCCO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO4S/c1-16-13(9-21(17)8-12-3-2-6-18-12)11-4-5-14-15(7-11)20-10-19-14/h4-5,7,12-13,16H,2-3,6,8-10H2,1H3
InChIKeyZUIYNNOIWKPSII-UHFFFAOYSA-N
XLogP1.60
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-(oxolan-2-ylmethylsulfinyl)-1-(4-propylphenyl)ethanamine
CID 106496342
1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine
CID 107758959
2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 64653710
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine
CID 64656413
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119699856
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624
1-(1,3-benzodioxol-5-yl)-N'-(cyclopentylmethyl)-N,N'-dimethylethane-1,2-diamine
CID 63631410
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol
CID 61049580
[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride
CID 44666607
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
CID 64674417
N,3-dimethyl-1-(oxolan-2-ylmethylsulfinyl)pentan-2-amine
CID 106496296

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine (CID 106496340) is 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine is CNC(CS(=O)CC1CCCO1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine?
The InChIKey is ZUIYNNOIWKPSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-16-13(9-21(17)8-12-3-2-6-18-12)11-4-5-14-15(7-11)20-10-19-14/h4-5,7,12-13,16H,2-3,6,8-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine?
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine has a molecular weight of 311.40 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(oxolan-2-ylmethylsulfinyl)ethanamine is sourced from PubChem (CID 106496340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).