1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine

C13H17NO3S — CID 79332299

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine
SMILESNC(CSC1COC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO3S/c14-11(8-18-10-6-15-7-10)9-1-2-12-13(5-9)17-4-3-16-12/h1-2,5,10-11H,3-4,6-8,14H2
InChIKeyZGVTUHYQJHKYDH-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.59
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine (PubChem CID 79332299) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine
PubChem CID79332299
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine
SMILESNC(CSC1COC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO3S/c14-11(8-18-10-6-15-7-10)9-1-2-12-13(5-9)17-4-3-16-12/h1-2,5,10-11H,3-4,6-8,14H2
InChIKeyZGVTUHYQJHKYDH-UHFFFAOYSA-N
XLogP1.59
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylfuran-3-yl)sulfanylethanamine
CID 107784165
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496906
2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 64626380
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
CID 171226610
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride
CID 171207035
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethylmorpholin-4-yl)ethanamine
CID 43613115
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutane-1,3-diamine
CID 116933523
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine (CID 79332299) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine is NC(CSC1COC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine?
The InChIKey is ZGVTUHYQJHKYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c14-11(8-18-10-6-15-7-10)9-1-2-12-13(5-9)17-4-3-16-12/h1-2,5,10-11H,3-4,6-8,14H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine has a molecular weight of 267.35 g/mol, XLogP of 1.59, 4 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-(oxetan-3-ylsulfanyl)ethanamine is sourced from PubChem (CID 79332299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).