1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol

C15H19NO3S — CID 106428478

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
SMILESC#CCSCCNCC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO3S/c1-2-8-20-9-5-16-11-13(17)12-3-4-14-15(10-12)19-7-6-18-14/h1,3-4,10,13,16-17H,5-9,11H2
InChIKeyWDPQDPIOWJTQIL-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.45
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol (PubChem CID 106428478) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
PubChem CID106428478
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
SMILESC#CCSCCNCC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO3S/c1-2-8-20-9-5-16-11-13(17)12-3-4-14-15(10-12)19-7-6-18-14/h1,3-4,10,13,16-17H,5-9,11H2
InChIKeyWDPQDPIOWJTQIL-UHFFFAOYSA-N
XLogP1.45
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
CID 82313552
1-(1,3-benzodioxol-5-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 113348671
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100
2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 106173895
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-4-methylpentan-2-ol
CID 107152410
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-N-methylacetamide
CID 60901783
(2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol
CID 45483223
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-2-methylpropane-1,2-diol
CID 66184838
6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
CID 107851558

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol (CID 106428478) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol is C#CCSCCNCC(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol?
The InChIKey is WDPQDPIOWJTQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-8-20-9-5-16-11-13(17)12-3-4-14-15(10-12)19-7-6-18-14/h1,3-4,10,13,16-17H,5-9,11H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol has a molecular weight of 293.39 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 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-(2-prop-2-ynylsulfanylethylamino)ethanol is sourced from PubChem (CID 106428478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).