7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde

C10H7BrOS — CID 130799260

IUPAC7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde
SMILESCc1sc2c(Br)cccc2c1C=O
InChIInChI=1S/C10H7BrOS/c1-6-8(5-12)7-3-2-4-9(11)10(7)13-6/h2-5H,1H3
InChIKeySJBOAFHWCQLNCY-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.78
Rot. Bonds1

About 7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde

7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde (PubChem CID 130799260) has the molecular formula C10H7BrOS and a molecular weight of 255.14 g/mol. Its IUPAC name is 7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde
PubChem CID130799260
Molecular FormulaC10H7BrOS
Molecular Weight255.14 g/mol
Exact Mass253.94
IUPAC Name7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde
SMILESCc1sc2c(Br)cccc2c1C=O
InChIInChI=1S/C10H7BrOS/c1-6-8(5-12)7-3-2-4-9(11)10(7)13-6/h2-5H,1H3
InChIKeySJBOAFHWCQLNCY-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde (CID 130799260) is 7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde is Cc1sc2c(Br)cccc2c1C=O.
What is the InChIKey of 7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde?
The InChIKey is SJBOAFHWCQLNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrOS/c1-6-8(5-12)7-3-2-4-9(11)10(7)13-6/h2-5H,1H3.
What are the key properties of 7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde?
7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde has a molecular weight of 255.14 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methyl-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 130799260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).