1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine

C12H17NO3S — CID 107511541

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine
SMILESCOCC(N)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO3S/c1-14-7-9(13)8-17-10-2-3-11-12(6-10)16-5-4-15-11/h2-3,6,9H,4-5,7-8,13H2,1H3
InChIKeyGQIUEGIUBORKEU-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.52
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine (PubChem CID 107511541) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine
PubChem CID107511541
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine
SMILESCOCC(N)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO3S/c1-14-7-9(13)8-17-10-2-3-11-12(6-10)16-5-4-15-11/h2-3,6,9H,4-5,7-8,13H2,1H3
InChIKeyGQIUEGIUBORKEU-UHFFFAOYSA-N
XLogP1.52
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
CID 115480496
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-(2-methoxyethoxy)ethanamine
CID 43183932
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104560709
3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol
CID 112629895
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
CID 115478919
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
CID 79215374
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 115479483
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethoxy]ethanol
CID 78994247
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477506

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine (CID 107511541) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine is COCC(N)CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine?
The InChIKey is GQIUEGIUBORKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-14-7-9(13)8-17-10-2-3-11-12(6-10)16-5-4-15-11/h2-3,6,9H,4-5,7-8,13H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine has a molecular weight of 255.34 g/mol, XLogP of 1.52, 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-ylsulfanyl)-3-methoxypropan-2-amine is sourced from PubChem (CID 107511541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).