6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde

C10H6BrIOS — CID 131014331

IUPAC6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1c(CBr)cc2sccc2c1I
InChIInChI=1S/C10H6BrIOS/c11-4-6-3-9-7(1-2-14-9)10(12)8(6)5-13/h1-3,5H,4H2
InChIKeyKHIYWNSZNIUUKT-UHFFFAOYSA-N
MW381.03 g/mol
LogP4.21
Rot. Bonds2

About 6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde

6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde (PubChem CID 131014331) has the molecular formula C10H6BrIOS and a molecular weight of 381.03 g/mol. Its IUPAC name is 6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde
PubChem CID131014331
Molecular FormulaC10H6BrIOS
Molecular Weight381.03 g/mol
Exact Mass379.84
IUPAC Name6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1c(CBr)cc2sccc2c1I
InChIInChI=1S/C10H6BrIOS/c11-4-6-3-9-7(1-2-14-9)10(12)8(6)5-13/h1-3,5H,4H2
InChIKeyKHIYWNSZNIUUKT-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.03
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(bromomethyl)-5-ethyl-4-iodo-1-benzothiophene
CID 130955965
5-chloro-6-ethyl-1-benzothiophene-4-carbaldehyde
CID 130984991
6-ethyl-5-fluoro-4-iodo-1-benzothiophene
CID 130898645
4-bromo-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
CID 130925488
6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde
CID 130941137
6-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
CID 130803998
4-(bromomethyl)-6,7-diiodo-1-benzothiophene
CID 131169476
5-bromo-4-iodo-1-benzothiophene-6-thiol
CID 131001287
benzo[f][1]benzothiole-4-carbaldehyde
CID 14555865
4-chloro-6-(chloromethyl)-5-iodo-1-benzothiophene
CID 131138214
4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile
CID 131060039
5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde
CID 130969989

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde (CID 131014331) is 6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde is O=Cc1c(CBr)cc2sccc2c1I.
What is the InChIKey of 6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde?
The InChIKey is KHIYWNSZNIUUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrIOS/c11-4-6-3-9-7(1-2-14-9)10(12)8(6)5-13/h1-3,5H,4H2.
What are the key properties of 6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde?
6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde has a molecular weight of 381.03 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 131014331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).