7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde

C10H7BrOS2 — CID 131218593

IUPAC7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde
SMILESCSc1ccc(Br)c2scc(C=O)c12
InChIInChI=1S/C10H7BrOS2/c1-13-8-3-2-7(11)10-9(8)6(4-12)5-14-10/h2-5H,1H3
InChIKeyBBDKANHSYFYOMR-UHFFFAOYSA-N
MW287.20 g/mol
LogP4.20
Rot. Bonds2

About 7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde

7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde (PubChem CID 131218593) has the molecular formula C10H7BrOS2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde
PubChem CID131218593
Molecular FormulaC10H7BrOS2
Molecular Weight287.20 g/mol
Exact Mass285.91
IUPAC Name7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde
SMILESCSc1ccc(Br)c2scc(C=O)c12
InChIInChI=1S/C10H7BrOS2/c1-13-8-3-2-7(11)10-9(8)6(4-12)5-14-10/h2-5H,1H3
InChIKeyBBDKANHSYFYOMR-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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Related Compounds

7-bromo-3-ethyl-1-benzothiophene-4-carbaldehyde
CID 131053752
3-methyl-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde
CID 130870900
3-hydroxy-7-methylsulfanyl-1-benzothiophene-4-carbaldehyde
CID 130913579
6-bromo-7-methyl-1-benzothiophene-3-carbaldehyde
CID 620689
5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 130825606
3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 130956610
3-bromo-2-methoxy-6-methylsulfanylbenzaldehyde
CID 11265458
6-amino-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 130788590
2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde
CID 146035038
4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 130839267
7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol
CID 131223384
4-methylsulfanylpyridine-3-carbaldehyde
CID 12956352

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde (CID 131218593) is 7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde is CSc1ccc(Br)c2scc(C=O)c12.
What is the InChIKey of 7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde?
The InChIKey is BBDKANHSYFYOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrOS2/c1-13-8-3-2-7(11)10-9(8)6(4-12)5-14-10/h2-5H,1H3.
What are the key properties of 7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde?
7-bromo-4-methylsulfanyl-1-benzothiophene-3-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 7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 131218593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).