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

C16H25NO2S — CID 115479339

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine
SMILESCCNC(C)CCCCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO2S/c1-3-17-13(2)6-4-5-11-20-14-7-8-15-16(12-14)19-10-9-18-15/h7-8,12-13,17H,3-6,9-11H2,1-2H3
InChIKeyJPOOTWXEURLNFB-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.72
Rot. Bonds8

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

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine (PubChem CID 115479339) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine
PubChem CID115479339
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine
SMILESCCNC(C)CCCCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO2S/c1-3-17-13(2)6-4-5-11-20-14-7-8-15-16(12-14)19-10-9-18-15/h7-8,12-13,17H,3-6,9-11H2,1-2H3
InChIKeyJPOOTWXEURLNFB-UHFFFAOYSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide
CID 115478922
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
CID 115478919
6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol
CID 115479324
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2,2-dimethylhexan-1-amine
CID 106713347
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethylpentan-2-amine
CID 64645667
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine
CID 115479005
N-ethyl-5-(4-methylphenyl)sulfanylpentan-2-amine
CID 64621818
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylpentan-2-amine
CID 115480401
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethyl-3-methylpentan-2-amine
CID 115480435
N-ethyl-5-(3-methylphenyl)sulfanylpentan-2-amine
CID 64628101

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine (CID 115479339) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine is CCNC(C)CCCCSc1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine?
The InChIKey is JPOOTWXEURLNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-3-17-13(2)6-4-5-11-20-14-7-8-15-16(12-14)19-10-9-18-15/h7-8,12-13,17H,3-6,9-11H2,1-2H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine has a molecular weight of 295.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine is sourced from PubChem (CID 115479339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).