(4,6-difluoro-1-benzothiophen-2-yl)methyl acetate

C11H8F2O2S — CID 18691611

IUPAC(4,6-difluoro-1-benzothiophen-2-yl)methyl acetate
SMILESCC(=O)OCc1cc2c(F)cc(F)cc2s1
InChIInChI=1S/C11H8F2O2S/c1-6(14)15-5-8-4-9-10(13)2-7(12)3-11(9)16-8/h2-4H,5H2,1H3
InChIKeyINVZTRNKTDDMBC-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.24
Rot. Bonds2

About (4,6-difluoro-1-benzothiophen-2-yl)methyl acetate

(4,6-difluoro-1-benzothiophen-2-yl)methyl acetate (PubChem CID 18691611) has the molecular formula C11H8F2O2S and a molecular weight of 242.25 g/mol. Its IUPAC name is (4,6-difluoro-1-benzothiophen-2-yl)methyl acetate.

Molecular Properties

Compound Name(4,6-difluoro-1-benzothiophen-2-yl)methyl acetate
PubChem CID18691611
Molecular FormulaC11H8F2O2S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Name(4,6-difluoro-1-benzothiophen-2-yl)methyl acetate
SMILESCC(=O)OCc1cc2c(F)cc(F)cc2s1
InChIInChI=1S/C11H8F2O2S/c1-6(14)15-5-8-4-9-10(13)2-7(12)3-11(9)16-8/h2-4H,5H2,1H3
InChIKeyINVZTRNKTDDMBC-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl benzo(b)thiophene-2-carboxylate
CID 2800344
2-(1-Benzothiophen-3-yl)-2,3-dihydropyran-6-one
CID 53483991
Ethyl Benzo(b)thiophene-2-carboxylate
CID 10889055
1-(1-Benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one
CID 171351422
Methyl 3-trifluoromethylbenzo[b]thiophene-2-carboxylate
CID 85877711
Zileuton Impurity 5
CID 21678658
Ethyl 5-fluorobenzo[b]thiophene-2-carboxylate
CID 23261724
Ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate
CID 132606279
5-Fluorohexyl 1-benzothiophene-2-carboxylate
CID 154713896
[Phenyl(thiophen-2-yl)methyl] acetate
CID 11736431
Benzo[b]thiophene-2-carboxylic acid, 3-methyl-, ethyl ester
CID 13213862
2-(Methoxymethyl)benzo(b)thiophene
CID 23080900

Frequently Asked Questions

What is the IUPAC name of (4,6-difluoro-1-benzothiophen-2-yl)methyl acetate?
The IUPAC name of (4,6-difluoro-1-benzothiophen-2-yl)methyl acetate (CID 18691611) is (4,6-difluoro-1-benzothiophen-2-yl)methyl acetate.
What is the SMILES notation for (4,6-difluoro-1-benzothiophen-2-yl)methyl acetate?
The canonical SMILES for (4,6-difluoro-1-benzothiophen-2-yl)methyl acetate is CC(=O)OCc1cc2c(F)cc(F)cc2s1.
What is the InChIKey of (4,6-difluoro-1-benzothiophen-2-yl)methyl acetate?
The InChIKey is INVZTRNKTDDMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2O2S/c1-6(14)15-5-8-4-9-10(13)2-7(12)3-11(9)16-8/h2-4H,5H2,1H3.
What are the key properties of (4,6-difluoro-1-benzothiophen-2-yl)methyl acetate?
(4,6-difluoro-1-benzothiophen-2-yl)methyl acetate has a molecular weight of 242.25 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-difluoro-1-benzothiophen-2-yl)methyl acetate is sourced from PubChem (CID 18691611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).