2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one

C14H8BrFOS — CID 70485527

IUPAC2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccc(F)cc2Sc2cc(Br)ccc21
InChIInChI=1S/C14H8BrFOS/c15-9-2-4-11-12(17)5-8-1-3-10(16)7-13(8)18-14(11)6-9/h1-4,6-7H,5H2
InChIKeyILTKODHVXNIWKQ-UHFFFAOYSA-N
MW323.19 g/mol
LogP4.48
Rot. Bonds

About 2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one

2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 70485527) has the molecular formula C14H8BrFOS and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
PubChem CID70485527
Molecular FormulaC14H8BrFOS
Molecular Weight323.19 g/mol
Exact Mass321.95
IUPAC Name2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccc(F)cc2Sc2cc(Br)ccc21
InChIInChI=1S/C14H8BrFOS/c15-9-2-4-11-12(17)5-8-1-3-10(16)7-13(8)18-14(11)6-9/h1-4,6-7H,5H2
InChIKeyILTKODHVXNIWKQ-UHFFFAOYSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-6H-benzo[b][1]benzothiepin-5-one
CID 12624148
6-bromo-3H-1-benzothiophen-2-one
CID 58074036
4-fluorobicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 10975535
14-bromotricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-2,11-dione
CID 145241657
5-fluoro-3-propan-2-ylidene-1H-inden-2-one
CID 11412841
5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid
CID 827051
8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one
CID 118990041
7-bromo-2-(2,4-difluorophenyl)-2,3-dihydrochromen-4-one
CID 114673069
9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one
CID 150355341
5-bromo-2,3-dihydroinden-1-one
CID 161015201
1-(4-bromo-2-methylphenyl)-4-fluoro-2-methylbenzene
CID 164892527
3,6-dibromo-9H-fluorene;3,6-dibromofluoren-9-one;methane
CID 161169135

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one (CID 70485527) is 2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one is O=C1Cc2ccc(F)cc2Sc2cc(Br)ccc21.
What is the InChIKey of 2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is ILTKODHVXNIWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFOS/c15-9-2-4-11-12(17)5-8-1-3-10(16)7-13(8)18-14(11)6-9/h1-4,6-7H,5H2.
What are the key properties of 2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one?
2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 323.19 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 70485527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).