2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine

C14H14BrNOS2 — CID 106601289

IUPAC2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine
SMILESNC(Cc1cc(Br)cs1)C1CSc2ccccc2O1
InChIInChI=1S/C14H14BrNOS2/c15-9-5-10(18-7-9)6-11(16)13-8-19-14-4-2-1-3-12(14)17-13/h1-5,7,11,13H,6,8,16H2
InChIKeyVJZUBFSTLVXVSN-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.93
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine

2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine (PubChem CID 106601289) has the molecular formula C14H14BrNOS2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine
PubChem CID106601289
Molecular FormulaC14H14BrNOS2
Molecular Weight356.31 g/mol
Exact Mass354.97
IUPAC Name2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine
SMILESNC(Cc1cc(Br)cs1)C1CSc2ccccc2O1
InChIInChI=1S/C14H14BrNOS2/c15-9-5-10(18-7-9)6-11(16)13-8-19-14-4-2-1-3-12(14)17-13/h1-5,7,11,13H,6,8,16H2
InChIKeyVJZUBFSTLVXVSN-UHFFFAOYSA-N
XLogP3.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine
CID 106601263
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine
CID 106601340
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine
CID 106601203
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 106601395
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]hydrazine
CID 106602208
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine
CID 106601247
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-thiophen-3-ylethanol
CID 106600901
1-benzofuran-2-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine
CID 106601335
2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine
CID 106601159
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
CID 106601327
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(oxan-4-yl)ethyl]hydrazine
CID 106602253

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine (CID 106601289) is 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine is NC(Cc1cc(Br)cs1)C1CSc2ccccc2O1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine?
The InChIKey is VJZUBFSTLVXVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS2/c15-9-5-10(18-7-9)6-11(16)13-8-19-14-4-2-1-3-12(14)17-13/h1-5,7,11,13H,6,8,16H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine?
2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine has a molecular weight of 356.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine is sourced from PubChem (CID 106601289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).