6-bromo-2-methyl-1-benzothiophen-3-one

C9H7BrOS — CID 83912769

IUPAC6-bromo-2-methyl-1-benzothiophen-3-one
SMILESCC1Sc2cc(Br)ccc2C1=O
InChIInChI=1S/C9H7BrOS/c1-5-9(11)7-3-2-6(10)4-8(7)12-5/h2-5H,1H3
InChIKeyHFTFHYZXUHFRSE-UHFFFAOYSA-N
MW243.12 g/mol
LogP3.13
Rot. Bonds

About 6-bromo-2-methyl-1-benzothiophen-3-one

6-bromo-2-methyl-1-benzothiophen-3-one (PubChem CID 83912769) has the molecular formula C9H7BrOS and a molecular weight of 243.12 g/mol. Its IUPAC name is 6-bromo-2-methyl-1-benzothiophen-3-one.

Molecular Properties

Compound Name6-bromo-2-methyl-1-benzothiophen-3-one
PubChem CID83912769
Molecular FormulaC9H7BrOS
Molecular Weight243.12 g/mol
Exact Mass241.94
IUPAC Name6-bromo-2-methyl-1-benzothiophen-3-one
SMILESCC1Sc2cc(Br)ccc2C1=O
InChIInChI=1S/C9H7BrOS/c1-5-9(11)7-3-2-6(10)4-8(7)12-5/h2-5H,1H3
InChIKeyHFTFHYZXUHFRSE-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 79415175
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CID 163273815
7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
CID 115095157
(2R)-6-bromo-2-methyl-2,3-dihydroinden-1-one
CID 86316397
(3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one
CID 146160555
2,7-dibromophenanthrene-9,10-dione
CID 159425513
2,7-dibromo-9-methyl-10-methylidene-9H-anthracene;ethane
CID 145444709
6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one
CID 162949209
5-bromo-2,3-dihydroinden-1-one
CID 161015201
(2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one
CID 58687126
6-bromo-2-chloro-3-methylnaphthalene-1,4-dione
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4-methylthietane-2,3-dione
CID 18989872

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-1-benzothiophen-3-one?
The IUPAC name of 6-bromo-2-methyl-1-benzothiophen-3-one (CID 83912769) is 6-bromo-2-methyl-1-benzothiophen-3-one.
What is the SMILES notation for 6-bromo-2-methyl-1-benzothiophen-3-one?
The canonical SMILES for 6-bromo-2-methyl-1-benzothiophen-3-one is CC1Sc2cc(Br)ccc2C1=O.
What is the InChIKey of 6-bromo-2-methyl-1-benzothiophen-3-one?
The InChIKey is HFTFHYZXUHFRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrOS/c1-5-9(11)7-3-2-6(10)4-8(7)12-5/h2-5H,1H3.
What are the key properties of 6-bromo-2-methyl-1-benzothiophen-3-one?
6-bromo-2-methyl-1-benzothiophen-3-one has a molecular weight of 243.12 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-1-benzothiophen-3-one is sourced from PubChem (CID 83912769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).