1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine

C16H17NO2S — CID 115478528

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1ccccc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17NO2S/c1-11(17)13-4-2-3-5-16(13)20-12-6-7-14-15(10-12)19-9-8-18-14/h2-7,10-11H,8-9,17H2,1H3
InChIKeyGAJUQOFNEPEIGK-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.63
Rot. Bonds3

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine (PubChem CID 115478528) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
PubChem CID115478528
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1ccccc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17NO2S/c1-11(17)13-4-2-3-5-16(13)20-12-6-7-14-15(10-12)19-9-8-18-14/h2-7,10-11H,8-9,17H2,1H3
InChIKeyGAJUQOFNEPEIGK-UHFFFAOYSA-N
XLogP3.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478530
(1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 29040516
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine
CID 115478356
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine
CID 115478401
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
CID 115478329
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478265
3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
CID 115479688

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine (CID 115478528) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine is CC(N)c1ccccc1Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine?
The InChIKey is GAJUQOFNEPEIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11(17)13-4-2-3-5-16(13)20-12-6-7-14-15(10-12)19-9-8-18-14/h2-7,10-11H,8-9,17H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine has a molecular weight of 287.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 115478528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).