3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde

C10H7BrOS2 — CID 130878594

IUPAC3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1cccc2sc(C=O)c(Br)c12
InChIInChI=1S/C10H7BrOS2/c1-13-6-3-2-4-7-9(6)10(11)8(5-12)14-7/h2-5H,1H3
InChIKeyJSKCAMDTKBHNHT-UHFFFAOYSA-N
MW287.20 g/mol
LogP4.20
Rot. Bonds2

About 3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde

3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 130878594) has the molecular formula C10H7BrOS2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID130878594
Molecular FormulaC10H7BrOS2
Molecular Weight287.20 g/mol
Exact Mass285.91
IUPAC Name3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1cccc2sc(C=O)c(Br)c12
InChIInChI=1S/C10H7BrOS2/c1-13-6-3-2-4-7-9(6)10(11)8(5-12)14-7/h2-5H,1H3
InChIKeyJSKCAMDTKBHNHT-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

3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde
CID 130901126
4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130985907
3-fluoro-4-iodo-1-benzothiophene-2-carbaldehyde
CID 131219098
2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol
CID 131057231
3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130884370
4-fluoro-3-methoxy-1-benzothiophene-2-carbaldehyde
CID 130941215
4-methoxy-1-benzothiophene-2,3-dicarbaldehyde
CID 155577490
3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene
CID 131146096
3-bromo-2-methyl-7-methylsulfanyl-1-benzothiophene
CID 130941940
3-bromo-2-fluoro-7-methylsulfanyl-1-benzothiophene
CID 131075795
2-chloro-3-methylsulfanylbenzaldehyde
CID 131318711
7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 131218593

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde (CID 130878594) is 3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde is CSc1cccc2sc(C=O)c(Br)c12.
What is the InChIKey of 3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is JSKCAMDTKBHNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrOS2/c1-13-6-3-2-4-7-9(6)10(11)8(5-12)14-7/h2-5H,1H3.
What are the key properties of 3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
3-bromo-4-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 3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130878594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).