4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde

C10H7BrOS2 — CID 131053440

IUPAC4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc(CBr)c2c(S)csc2c1
InChIInChI=1S/C10H7BrOS2/c11-3-7-1-6(4-12)2-9-10(7)8(13)5-14-9/h1-2,4-5,13H,3H2
InChIKeyRANCHSMAEBTNNE-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.90
Rot. Bonds2

About 4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde

4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde (PubChem CID 131053440) has the molecular formula C10H7BrOS2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde
PubChem CID131053440
Molecular FormulaC10H7BrOS2
Molecular Weight287.20 g/mol
Exact Mass285.91
IUPAC Name4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc(CBr)c2c(S)csc2c1
InChIInChI=1S/C10H7BrOS2/c11-3-7-1-6(4-12)2-9-10(7)8(13)5-14-9/h1-2,4-5,13H,3H2
InChIKeyRANCHSMAEBTNNE-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131033948
4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde
CID 131123404
3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
CID 131098333
4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde
CID 130971687
6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol
CID 131033947
4-(bromomethyl)-3-chloro-1-benzothiophen-6-amine
CID 130878499
(6-methyl-3-sulfanyl-1-benzothiophen-4-yl)methanol
CID 130961954
3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde
CID 130805786
5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde
CID 130969989
(6-methylsulfanyl-3-sulfanyl-1-benzothiophen-4-yl)methanol
CID 131057348
4-(bromomethyl)-6-chloro-1-benzothiophen-3-ol
CID 131031214
7-fluoro-3-sulfanyl-1-benzothiophene-5-carbaldehyde
CID 130914889

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde (CID 131053440) is 4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde is O=Cc1cc(CBr)c2c(S)csc2c1.
What is the InChIKey of 4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde?
The InChIKey is RANCHSMAEBTNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrOS2/c11-3-7-1-6(4-12)2-9-10(7)8(13)5-14-9/h1-2,4-5,13H,3H2.
What are the key properties of 4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde?
4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde has a molecular weight of 287.20 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 131053440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).