(11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine

C13H16BrNO2S — CID 82889830

IUPAC(11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
SMILESCC1C[C@@H](N)c2c(c(Br)cc3c2OCCO3)CS1
InChIInChI=1S/C13H16BrNO2S/c1-7-4-10(15)12-8(6-18-7)9(14)5-11-13(12)17-3-2-16-11/h5,7,10H,2-4,6,15H2,1H3/t7?,10-/m1/s1
InChIKeyOBSNBXXOSHXHLT-OMNKOJBGSA-N
MW330.25 g/mol
LogP3.25
Rot. Bonds

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

(11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine (PubChem CID 82889830) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is (11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine.

Molecular Properties

Compound Name(11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
PubChem CID82889830
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name(11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
SMILESCC1C[C@@H](N)c2c(c(Br)cc3c2OCCO3)CS1
InChIInChI=1S/C13H16BrNO2S/c1-7-4-10(15)12-8(6-18-7)9(14)5-11-13(12)17-3-2-16-11/h5,7,10H,2-4,6,15H2,1H3/t7?,10-/m1/s1
InChIKeyOBSNBXXOSHXHLT-OMNKOJBGSA-N
XLogP3.25
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine?
The IUPAC name of (11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine (CID 82889830) is (11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine.
What is the SMILES notation for (11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine?
The canonical SMILES for (11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine is CC1C[C@@H](N)c2c(c(Br)cc3c2OCCO3)CS1.
What is the InChIKey of (11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine?
The InChIKey is OBSNBXXOSHXHLT-OMNKOJBGSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-7-4-10(15)12-8(6-18-7)9(14)5-11-13(12)17-3-2-16-11/h5,7,10H,2-4,6,15H2,1H3/t7?,10-/m1/s1.
What are the key properties of (11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine?
(11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine has a molecular weight of 330.25 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-bromo-9-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine is sourced from PubChem (CID 82889830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).