2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine

C15H21BrN2O2S — CID 43326867

IUPAC2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine
SMILESNCC(c1cc(Br)c2c(c1)OCCCO2)N1CCSCC1
InChIInChI=1S/C15H21BrN2O2S/c16-12-8-11(9-14-15(12)20-5-1-4-19-14)13(10-17)18-2-6-21-7-3-18/h8-9,13H,1-7,10,17H2
InChIKeyBKPDLEBPAMLRMS-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.66
Rot. Bonds3

About 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine (PubChem CID 43326867) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine.

Molecular Properties

Compound Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine
PubChem CID43326867
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine
SMILESNCC(c1cc(Br)c2c(c1)OCCCO2)N1CCSCC1
InChIInChI=1S/C15H21BrN2O2S/c16-12-8-11(9-14-15(12)20-5-1-4-19-14)13(10-17)18-2-6-21-7-3-18/h8-9,13H,1-7,10,17H2
InChIKeyBKPDLEBPAMLRMS-UHFFFAOYSA-N
XLogP2.66
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine?
The IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine (CID 43326867) is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine.
What is the SMILES notation for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine?
The canonical SMILES for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine is NCC(c1cc(Br)c2c(c1)OCCCO2)N1CCSCC1.
What is the InChIKey of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine?
The InChIKey is BKPDLEBPAMLRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c16-12-8-11(9-14-15(12)20-5-1-4-19-14)13(10-17)18-2-6-21-7-3-18/h8-9,13H,1-7,10,17H2.
What are the key properties of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine?
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine has a molecular weight of 373.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine is sourced from PubChem (CID 43326867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).