(3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate

C12H11BrO2S — CID 21303419

IUPAC(3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate
SMILESCCc1sc2cccc(OC(C)=O)c2c1Br
InChIInChI=1S/C12H11BrO2S/c1-3-9-12(13)11-8(15-7(2)14)5-4-6-10(11)16-9/h4-6H,3H2,1-2H3
InChIKeyXFEMEBWSQRHMLV-UHFFFAOYSA-N
MW299.19 g/mol
LogP4.15
Rot. Bonds2

About (3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate

(3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate (PubChem CID 21303419) has the molecular formula C12H11BrO2S and a molecular weight of 299.19 g/mol. Its IUPAC name is (3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate.

Molecular Properties

Compound Name(3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate
PubChem CID21303419
Molecular FormulaC12H11BrO2S
Molecular Weight299.19 g/mol
Exact Mass297.97
IUPAC Name(3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate
SMILESCCc1sc2cccc(OC(C)=O)c2c1Br
InChIInChI=1S/C12H11BrO2S/c1-3-9-12(13)11-8(15-7(2)14)5-4-6-10(11)16-9/h4-6H,3H2,1-2H3
InChIKeyXFEMEBWSQRHMLV-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-ethyl-1-benzothiophen-4-ol
CID 22737147
2-[(2-ethyl-3-methyl-1-benzothiophen-4-yl)oxy]acetic acid
CID 142104664
triphenylen-1-yl acetate
CID 87276472
(2,6-diethylphenyl) acetate
CID 23273842
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
[2-(4-bromophenyl)-1,3-benzothiazol-4-yl] acetate
CID 10497893
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(2-ethyl-3-propan-2-yloxyphenyl) acetate
CID 151326278
(2,3-diethoxyphenyl) acetate
CID 19833387
2-[2-ethyl-4-[2-(methylamino)-2-oxoethoxy]-1-benzothiophen-3-yl]-2-oxoacetamide
CID 21303411
2,6-diacetyloxybenzoic acid
CID 10007406
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate
CID 90142342

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate?
The IUPAC name of (3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate (CID 21303419) is (3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate.
What is the SMILES notation for (3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate?
The canonical SMILES for (3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate is CCc1sc2cccc(OC(C)=O)c2c1Br.
What is the InChIKey of (3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate?
The InChIKey is XFEMEBWSQRHMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2S/c1-3-9-12(13)11-8(15-7(2)14)5-4-6-10(11)16-9/h4-6H,3H2,1-2H3.
What are the key properties of (3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate?
(3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate has a molecular weight of 299.19 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-ethyl-1-benzothiophen-4-yl) acetate is sourced from PubChem (CID 21303419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).