(6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one

C14H9BrOS — CID 6543903

IUPAC(6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1c2ccccc2Sc2ccccc2[C@H]1Br
InChIInChI=1S/C14H9BrOS/c15-13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)14(13)16/h1-8,13H/t13-/m1/s1
InChIKeyOBFAMVBMVKOTSQ-CYBMUJFWSA-N
MW305.20 g/mol
LogP4.47
Rot. Bonds

About (6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one

(6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 6543903) has the molecular formula C14H9BrOS and a molecular weight of 305.20 g/mol. Its IUPAC name is (6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name(6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one
PubChem CID6543903
Molecular FormulaC14H9BrOS
Molecular Weight305.20 g/mol
Exact Mass303.96
IUPAC Name(6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1c2ccccc2Sc2ccccc2[C@H]1Br
InChIInChI=1S/C14H9BrOS/c15-13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)14(13)16/h1-8,13H/t13-/m1/s1
InChIKeyOBFAMVBMVKOTSQ-CYBMUJFWSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of (6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one (CID 6543903) is (6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for (6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for (6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one is O=C1c2ccccc2Sc2ccccc2[C@H]1Br.
What is the InChIKey of (6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is OBFAMVBMVKOTSQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H9BrOS/c15-13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)14(13)16/h1-8,13H/t13-/m1/s1.
What are the key properties of (6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one?
(6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 305.20 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-bromo-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 6543903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).