5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine

C13H19NO3S — CID 113318461

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
SMILESCC(N)CCCS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO3S/c1-10(14)3-2-8-18(15)11-4-5-12-13(9-11)17-7-6-16-12/h4-5,9-10H,2-3,6-8,14H2,1H3
InChIKeyKQMMXLXQVPWSBS-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.69
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine (PubChem CID 113318461) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
PubChem CID113318461
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
SMILESCC(N)CCCS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO3S/c1-10(14)3-2-8-18(15)11-4-5-12-13(9-11)17-7-6-16-12/h4-5,9-10H,2-3,6-8,14H2,1H3
InChIKeyKQMMXLXQVPWSBS-UHFFFAOYSA-N
XLogP1.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479156
6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine
CID 115478815
5-(4-bromophenyl)sulfinylpentan-2-amine
CID 64653239
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine
CID 115480480
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanamine
CID 115479181
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline
CID 115478755
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 120506960
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid
CID 119360485
5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile
CID 96524192
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119630731
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol
CID 115479207

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine (CID 113318461) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine is CC(N)CCCS(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine?
The InChIKey is KQMMXLXQVPWSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10(14)3-2-8-18(15)11-4-5-12-13(9-11)17-7-6-16-12/h4-5,9-10H,2-3,6-8,14H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine?
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine has a molecular weight of 269.37 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine is sourced from PubChem (CID 113318461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).