9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

C11H14BrNO2S — CID 43539606

IUPAC9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCNC1CCCS(=O)(=O)c2c(Br)cccc21
InChIInChI=1S/C11H14BrNO2S/c1-13-10-6-3-7-16(14,15)11-8(10)4-2-5-9(11)12/h2,4-5,10,13H,3,6-7H2,1H3
InChIKeyHRYMIROHWPKKJD-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.28
Rot. Bonds1

About 9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (PubChem CID 43539606) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.

Molecular Properties

Compound Name9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
PubChem CID43539606
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCNC1CCCS(=O)(=O)c2c(Br)cccc21
InChIInChI=1S/C11H14BrNO2S/c1-13-10-6-3-7-16(14,15)11-8(10)4-2-5-9(11)12/h2,4-5,10,13H,3,6-7H2,1H3
InChIKeyHRYMIROHWPKKJD-UHFFFAOYSA-N
XLogP2.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The IUPAC name of 9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (CID 43539606) is 9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.
What is the SMILES notation for 9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The canonical SMILES for 9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is CNC1CCCS(=O)(=O)c2c(Br)cccc21.
What is the InChIKey of 9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The InChIKey is HRYMIROHWPKKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-13-10-6-3-7-16(14,15)11-8(10)4-2-5-9(11)12/h2,4-5,10,13H,3,6-7H2,1H3.
What are the key properties of 9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine has a molecular weight of 304.21 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is sourced from PubChem (CID 43539606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).