6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde

C10H7BrOS2 — CID 130951685

IUPAC6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1c(Br)ccc2cc(C=O)sc12
InChIInChI=1S/C10H7BrOS2/c1-13-10-8(11)3-2-6-4-7(5-12)14-9(6)10/h2-5H,1H3
InChIKeyDXJXTDHYNWSELH-UHFFFAOYSA-N
MW287.20 g/mol
LogP4.20
Rot. Bonds2

About 6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde

6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 130951685) has the molecular formula C10H7BrOS2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID130951685
Molecular FormulaC10H7BrOS2
Molecular Weight287.20 g/mol
Exact Mass285.91
IUPAC Name6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1c(Br)ccc2cc(C=O)sc12
InChIInChI=1S/C10H7BrOS2/c1-13-10-8(11)3-2-6-4-7(5-12)14-9(6)10/h2-5H,1H3
InChIKeyDXJXTDHYNWSELH-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde (CID 130951685) is 6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde is CSc1c(Br)ccc2cc(C=O)sc12.
What is the InChIKey of 6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is DXJXTDHYNWSELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrOS2/c1-13-10-8(11)3-2-6-4-7(5-12)14-9(6)10/h2-5H,1H3.
What are the key properties of 6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 287.20 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130951685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).