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

C12H14BrNO2S — CID 82890067

IUPAC(11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
SMILESN[C@H]1CCSCc2c(Br)cc3c(c21)OCCO3
InChIInChI=1S/C12H14BrNO2S/c13-8-5-10-12(16-3-2-15-10)11-7(8)6-17-4-1-9(11)14/h5,9H,1-4,6,14H2/t9-/m0/s1
InChIKeyKTOKTILIGSOTRE-VIFPVBQESA-N
MW316.22 g/mol
LogP2.86
Rot. Bonds

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

(11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine (PubChem CID 82890067) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is (11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine.

Molecular Properties

Compound Name(11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
PubChem CID82890067
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name(11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
SMILESN[C@H]1CCSCc2c(Br)cc3c(c21)OCCO3
InChIInChI=1S/C12H14BrNO2S/c13-8-5-10-12(16-3-2-15-10)11-7(8)6-17-4-1-9(11)14/h5,9H,1-4,6,14H2/t9-/m0/s1
InChIKeyKTOKTILIGSOTRE-VIFPVBQESA-N
XLogP2.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine?
The IUPAC name of (11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine (CID 82890067) is (11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine.
What is the SMILES notation for (11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine?
The canonical SMILES for (11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine is N[C@H]1CCSCc2c(Br)cc3c(c21)OCCO3.
What is the InChIKey of (11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine?
The InChIKey is KTOKTILIGSOTRE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-8-5-10-12(16-3-2-15-10)11-7(8)6-17-4-1-9(11)14/h5,9H,1-4,6,14H2/t9-/m0/s1.
What are the key properties of (11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine?
(11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine has a molecular weight of 316.22 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine is sourced from PubChem (CID 82890067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).