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

C10H6BrIOS — CID 130971650

IUPAC4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1ccc2sc(I)cc2c1CBr
InChIInChI=1S/C10H6BrIOS/c11-4-8-6(5-13)1-2-9-7(8)3-10(12)14-9/h1-3,5H,4H2
InChIKeyFZTIHGNNSXUFJV-UHFFFAOYSA-N
MW381.03 g/mol
LogP4.21
Rot. Bonds2

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

4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde (PubChem CID 130971650) has the molecular formula C10H6BrIOS and a molecular weight of 381.03 g/mol. Its IUPAC name is 4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde
PubChem CID130971650
Molecular FormulaC10H6BrIOS
Molecular Weight381.03 g/mol
Exact Mass379.84
IUPAC Name4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1ccc2sc(I)cc2c1CBr
InChIInChI=1S/C10H6BrIOS/c11-4-8-6(5-13)1-2-9-7(8)3-10(12)14-9/h1-3,5H,4H2
InChIKeyFZTIHGNNSXUFJV-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

4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol
CID 130792230
4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130805891
4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene
CID 130961286
2-amino-4-iodo-1-benzothiophene-5-carbaldehyde
CID 130985270
6-(hydroxymethyl)-2-iodo-1-benzothiophene-4-carbaldehyde
CID 130827144
2-(bromomethyl)-4-chloro-1-benzothiophene-7-carbaldehyde
CID 130805704
(5-chloro-2-iodo-1-benzothiophen-4-yl)methanol
CID 131031157
2-iodo-7-methoxy-1-benzothiophene-4-carbaldehyde
CID 131145576
2-(bromomethyl)-5-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130971636
4-(bromomethyl)-2-ethyl-1-benzothiophen-5-amine
CID 130788319
2,4-diiodo-1-benzothiophene-6-carbaldehyde
CID 130969246
4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde
CID 130971113

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde (CID 130971650) is 4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde is O=Cc1ccc2sc(I)cc2c1CBr.
What is the InChIKey of 4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde?
The InChIKey is FZTIHGNNSXUFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrIOS/c11-4-8-6(5-13)1-2-9-7(8)3-10(12)14-9/h1-3,5H,4H2.
What are the key properties of 4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde?
4-(bromomethyl)-2-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 4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 130971650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).