2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine

C16H25NO2S — CID 64613831

IUPAC2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
SMILESCCNC(CSC(C)CC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO2S/c1-4-12(3)20-11-14(17-5-2)13-6-7-15-16(10-13)19-9-8-18-15/h6-7,10,12,14,17H,4-5,8-9,11H2,1-3H3
InChIKeyDURNEPQSSSERQG-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.64
Rot. Bonds7

About 2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine

2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine (PubChem CID 64613831) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
PubChem CID64613831
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
SMILESCCNC(CSC(C)CC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO2S/c1-4-12(3)20-11-14(17-5-2)13-6-7-15-16(10-13)19-9-8-18-15/h6-7,10,12,14,17H,4-5,8-9,11H2,1-3H3
InChIKeyDURNEPQSSSERQG-UHFFFAOYSA-N
XLogP3.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol
CID 107772568
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 64609651
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
CID 43490459
2-butan-2-ylsulfanyl-N-ethyl-1-phenylethanamine
CID 64613420
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
CID 97031545
[2-butan-2-ylsulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]hydrazine
CID 105227304
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N',N'-triethylpropane-1,3-diamine
CID 79094602
2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64652140
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol
CID 107772503
2-butan-2-ylsulfanyl-N-ethyl-1-(furan-3-yl)ethanamine
CID 65136268
1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N',N'-dimethylethane-1,2-diamine
CID 104542703

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine (CID 64613831) is 2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine is CCNC(CSC(C)CC)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine?
The InChIKey is DURNEPQSSSERQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-12(3)20-11-14(17-5-2)13-6-7-15-16(10-13)19-9-8-18-15/h6-7,10,12,14,17H,4-5,8-9,11H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine?
2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine has a molecular weight of 295.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine is sourced from PubChem (CID 64613831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).