3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one

C11H8ClFOS — CID 90061501

IUPAC3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one
SMILESO=C(CCCl)c1csc2c(F)cccc12
InChIInChI=1S/C11H8ClFOS/c12-5-4-10(14)8-6-15-11-7(8)2-1-3-9(11)13/h1-3,6H,4-5H2
InChIKeyBXFSUCOOENNBQC-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.85
Rot. Bonds3

About 3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one

3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one (PubChem CID 90061501) has the molecular formula C11H8ClFOS and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one
PubChem CID90061501
Molecular FormulaC11H8ClFOS
Molecular Weight242.70 g/mol
Exact Mass242.00
IUPAC Name3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one
SMILESO=C(CCCl)c1csc2c(F)cccc12
InChIInChI=1S/C11H8ClFOS/c12-5-4-10(14)8-6-15-11-7(8)2-1-3-9(11)13/h1-3,6H,4-5H2
InChIKeyBXFSUCOOENNBQC-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 104645888
1-(2-bromo-3-fluorophenyl)-3-chloropropan-1-one
CID 118841332
1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one
CID 81142486
3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134626100
1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 67083384
(7-fluoro-1-benzothiophen-3-yl)methanamine
CID 83398009
7-fluoro-1-benzothiophene-3-carbaldehyde
CID 82374224
[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone
CID 66679467
7-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779591
(7-fluoro-1-benzothiophen-3-yl)methanamine;hydrochloride
CID 155973410
N-[(E)-1-(7-fluoro-1-benzothiophen-3-yl)ethylideneamino]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-N-methyl-4-oxobutanamide
CID 172957118
1-(2-bromo-3-hydroxyphenyl)-3-chloropropan-1-one
CID 118801894

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one (CID 90061501) is 3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one is O=C(CCCl)c1csc2c(F)cccc12.
What is the InChIKey of 3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one?
The InChIKey is BXFSUCOOENNBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFOS/c12-5-4-10(14)8-6-15-11-7(8)2-1-3-9(11)13/h1-3,6H,4-5H2.
What are the key properties of 3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one?
3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one has a molecular weight of 242.70 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(7-fluoro-1-benzothiophen-3-yl)propan-1-one is sourced from PubChem (CID 90061501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).