4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde

C10H7BrOS2 — CID 130805891

IUPAC4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2c(CBr)c(S)ccc2s1
InChIInChI=1S/C10H7BrOS2/c11-4-8-7-3-6(5-12)14-10(7)2-1-9(8)13/h1-3,5,13H,4H2
InChIKeySDMKKIITPCDLFY-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.90
Rot. Bonds2

About 4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde

4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 130805891) has the molecular formula C10H7BrOS2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID130805891
Molecular FormulaC10H7BrOS2
Molecular Weight287.20 g/mol
Exact Mass285.91
IUPAC Name4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2c(CBr)c(S)ccc2s1
InChIInChI=1S/C10H7BrOS2/c11-4-8-7-3-6(5-12)14-10(7)2-1-9(8)13/h1-3,5,13H,4H2
InChIKeySDMKKIITPCDLFY-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

4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014670
4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol
CID 130792230
5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131124404
4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde
CID 131015688
4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde
CID 130971650
benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde
CID 130803865
4-chloro-5-ethyl-1-benzothiophene-2-carbaldehyde
CID 130926385
4-bromo-2-formyl-1-benzothiophene-5-carbonitrile
CID 130961033
5-amino-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130956428
6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130854969
6-amino-7-(bromomethyl)-1-benzothiophene-2-carbaldehyde
CID 131098336

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde (CID 130805891) is 4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde is O=Cc1cc2c(CBr)c(S)ccc2s1.
What is the InChIKey of 4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is SDMKKIITPCDLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrOS2/c11-4-8-7-3-6(5-12)14-10(7)2-1-9(8)13/h1-3,5,13H,4H2.
What are the key properties of 4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde?
4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-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)-5-sulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130805891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).