2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde

C11H9BrOS — CID 87714844

IUPAC2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde
SMILESCc1sc2c(CC=O)cccc2c1Br
InChIInChI=1S/C11H9BrOS/c1-7-10(12)9-4-2-3-8(5-6-13)11(9)14-7/h2-4,6H,5H2,1H3
InChIKeyNOJWAKGEGPQXII-UHFFFAOYSA-N
MW269.16 g/mol
LogP3.71
Rot. Bonds2

About 2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde

2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde (PubChem CID 87714844) has the molecular formula C11H9BrOS and a molecular weight of 269.16 g/mol. Its IUPAC name is 2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde
PubChem CID87714844
Molecular FormulaC11H9BrOS
Molecular Weight269.16 g/mol
Exact Mass267.96
IUPAC Name2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde
SMILESCc1sc2c(CC=O)cccc2c1Br
InChIInChI=1S/C11H9BrOS/c1-7-10(12)9-4-2-3-8(5-6-13)11(9)14-7/h2-4,6H,5H2,1H3
InChIKeyNOJWAKGEGPQXII-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methyldibenzothiophen-1-yl)acetaldehyde
CID 13128340
3-bromo-2-methyl-7-methylsulfanyl-1-benzothiophene
CID 130941940
3-bromo-7-ethyl-2-methoxy-1-benzothiophene
CID 130785943
3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene
CID 68857012
2-(2-methyl-1-benzofuran-4-yl)acetaldehyde
CID 117204227
2-naphthalen-1-ylacetaldehyde
CID 12570786
7-(bromomethyl)-3-chloro-2-methyl-1-benzothiophene
CID 130788277
3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene
CID 130969225
(3-bromo-2-fluoro-1-benzothiophen-7-yl)methanol
CID 130805667
2-(3-amino-2-methylphenyl)acetaldehyde
CID 174431818
2-(2-chloro-3-methylphenyl)acetaldehyde
CID 59259547
2-(1,3-benzothiazol-7-yl)acetaldehyde
CID 83874739

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde?
The IUPAC name of 2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde (CID 87714844) is 2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde.
What is the SMILES notation for 2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde?
The canonical SMILES for 2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde is Cc1sc2c(CC=O)cccc2c1Br.
What is the InChIKey of 2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde?
The InChIKey is NOJWAKGEGPQXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrOS/c1-7-10(12)9-4-2-3-8(5-6-13)11(9)14-7/h2-4,6H,5H2,1H3.
What are the key properties of 2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde?
2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde has a molecular weight of 269.16 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde is sourced from PubChem (CID 87714844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).