1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine

C15H21NO3S — CID 106496906

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
SMILESNC(CSCC1CCCO1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO3S/c16-13(10-20-9-12-2-1-5-17-12)11-3-4-14-15(8-11)19-7-6-18-14/h3-4,8,12-13H,1-2,5-7,9-10,16H2
InChIKeyCFNLTAMGQBZBLA-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.37
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine (PubChem CID 106496906) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
PubChem CID106496906
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
SMILESNC(CSCC1CCCO1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO3S/c16-13(10-20-9-12-2-1-5-17-12)11-3-4-14-15(8-11)19-7-6-18-14/h3-4,8,12-13H,1-2,5-7,9-10,16H2
InChIKeyCFNLTAMGQBZBLA-UHFFFAOYSA-N
XLogP2.37
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 64626380
1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496760
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine
CID 79332299
N'-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-methylethane-1,2-diamine
CID 43267145
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine
CID 107784165
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 29024878
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155218
methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate
CID 64615207
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115559534
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol
CID 61049580

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine (CID 106496906) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine is NC(CSCC1CCCO1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
The InChIKey is CFNLTAMGQBZBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c16-13(10-20-9-12-2-1-5-17-12)11-3-4-14-15(8-11)19-7-6-18-14/h3-4,8,12-13H,1-2,5-7,9-10,16H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine has a molecular weight of 295.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine is sourced from PubChem (CID 106496906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).