6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine

C15H20BrNO2S — CID 82888976

IUPAC6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
SMILESCCNC1c2c(c(Br)cc3c2OCCO3)CSCC1C
InChIInChI=1S/C15H20BrNO2S/c1-3-17-14-9(2)7-20-8-10-11(16)6-12-15(13(10)14)19-5-4-18-12/h6,9,14,17H,3-5,7-8H2,1-2H3
InChIKeyDWFIFYSARDGDDJ-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.75
Rot. Bonds2

About 6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine

6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine (PubChem CID 82888976) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is 6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine.

Molecular Properties

Compound Name6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
PubChem CID82888976
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
SMILESCCNC1c2c(c(Br)cc3c2OCCO3)CSCC1C
InChIInChI=1S/C15H20BrNO2S/c1-3-17-14-9(2)7-20-8-10-11(16)6-12-15(13(10)14)19-5-4-18-12/h6,9,14,17H,3-5,7-8H2,1-2H3
InChIKeyDWFIFYSARDGDDJ-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine?
The IUPAC name of 6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine (CID 82888976) is 6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine.
What is the SMILES notation for 6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine?
The canonical SMILES for 6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine is CCNC1c2c(c(Br)cc3c2OCCO3)CSCC1C.
What is the InChIKey of 6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine?
The InChIKey is DWFIFYSARDGDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c1-3-17-14-9(2)7-20-8-10-11(16)6-12-15(13(10)14)19-5-4-18-12/h6,9,14,17H,3-5,7-8H2,1-2H3.
What are the key properties of 6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine?
6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine has a molecular weight of 358.30 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine is sourced from PubChem (CID 82888976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).