6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one

C9H5BrF2OS — CID 146451304

IUPAC6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one
SMILESO=C1CSc2c1ccc(Br)c2C(F)F
InChIInChI=1S/C9H5BrF2OS/c10-5-2-1-4-6(13)3-14-8(4)7(5)9(11)12/h1-2,9H,3H2
InChIKeyBIEMHBZIQOBNJT-UHFFFAOYSA-N
MW279.10 g/mol
LogP3.68
Rot. Bonds1

About 6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one

6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one (PubChem CID 146451304) has the molecular formula C9H5BrF2OS and a molecular weight of 279.10 g/mol. Its IUPAC name is 6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one.

Molecular Properties

Compound Name6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one
PubChem CID146451304
Molecular FormulaC9H5BrF2OS
Molecular Weight279.10 g/mol
Exact Mass277.92
IUPAC Name6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one
SMILESO=C1CSc2c1ccc(Br)c2C(F)F
InChIInChI=1S/C9H5BrF2OS/c10-5-2-1-4-6(13)3-14-8(4)7(5)9(11)12/h1-2,9H,3H2
InChIKeyBIEMHBZIQOBNJT-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Bromo-2,3-dihydro-1lambda6-benzothiophene-1,1,3-trione
CID 56594108
7-Bromo-4-fluoro-1-benzothiophen-3-one
CID 134860618
6-bromobenzo[b]thiophen-3(2H)-one
CID 58731164
1-(4-Bromo-3-methylphenyl)-2-(3-fluoro-4-methylthiophen-2-yl)ethanone
CID 22316951
6-Bromo-5-fluorobenzo[b]thiophene-2,3-dione
CID 67983799
6-Bromo-2-tert-butylsulfanyl-3-(trifluoromethyl)benzaldehyde
CID 118524892
1-(2-Benzylsulfanyl-4-bromophenyl)-2,2,2-trifluoroethanone
CID 121485436
7-(Trifluoromethyl)-1-benzothiophen-3-one
CID 134392385
6-Bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one
CID 146451332
6-Bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one
CID 162780963
6-Bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one
CID 162780965
6-Bromo-7-(difluoromethyl)-2,2-difluoro-1-oxo-1-benzothiophen-3-one;6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one
CID 163798540

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one?
The IUPAC name of 6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one (CID 146451304) is 6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one.
What is the SMILES notation for 6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one?
The canonical SMILES for 6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one is O=C1CSc2c1ccc(Br)c2C(F)F.
What is the InChIKey of 6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one?
The InChIKey is BIEMHBZIQOBNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2OS/c10-5-2-1-4-6(13)3-14-8(4)7(5)9(11)12/h1-2,9H,3H2.
What are the key properties of 6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one?
6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one has a molecular weight of 279.10 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(difluoromethyl)-1-benzothiophen-3-one is sourced from PubChem (CID 146451304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).