2,4-diiodo-1-benzothiophene-6-carbaldehyde

C9H4I2OS — CID 130969246

IUPAC2,4-diiodo-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc(I)c2cc(I)sc2c1
InChIInChI=1S/C9H4I2OS/c10-7-1-5(4-12)2-8-6(7)3-9(11)13-8/h1-4H
InChIKeyTYHHKECOAUCYLO-UHFFFAOYSA-N
MW414.01 g/mol
LogP3.92
Rot. Bonds1

About 2,4-diiodo-1-benzothiophene-6-carbaldehyde

2,4-diiodo-1-benzothiophene-6-carbaldehyde (PubChem CID 130969246) has the molecular formula C9H4I2OS and a molecular weight of 414.01 g/mol. Its IUPAC name is 2,4-diiodo-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name2,4-diiodo-1-benzothiophene-6-carbaldehyde
PubChem CID130969246
Molecular FormulaC9H4I2OS
Molecular Weight414.01 g/mol
Exact Mass413.81
IUPAC Name2,4-diiodo-1-benzothiophene-6-carbaldehyde
SMILESO=Cc1cc(I)c2cc(I)sc2c1
InChIInChI=1S/C9H4I2OS/c10-7-1-5(4-12)2-8-6(7)3-9(11)13-8/h1-4H
InChIKeyTYHHKECOAUCYLO-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.01
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131218721
6-(hydroxymethyl)-2-iodo-1-benzothiophene-4-carbaldehyde
CID 130827144
3-fluoro-2-iodo-1-benzothiophene-6-carbaldehyde
CID 131060053
3,7-diiodo-1-benzothiophene-5-carbaldehyde
CID 131119245
3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde
CID 22237442
2-(4-formyl-2,6-diiodophenoxy)acetic acid
CID 4763783
4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde
CID 130971650
2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde
CID 130913565
5,12-diiodo-4,13,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),11-hexaene
CID 177413946
2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde
CID 130805636
2-(2-bromo-4-formyl-6-iodophenoxy)acetic acid
CID 4763787
dibenzothiophene-2-carbaldehyde
CID 641360

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 2,4-diiodo-1-benzothiophene-6-carbaldehyde (CID 130969246) is 2,4-diiodo-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 2,4-diiodo-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 2,4-diiodo-1-benzothiophene-6-carbaldehyde is O=Cc1cc(I)c2cc(I)sc2c1.
What is the InChIKey of 2,4-diiodo-1-benzothiophene-6-carbaldehyde?
The InChIKey is TYHHKECOAUCYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4I2OS/c10-7-1-5(4-12)2-8-6(7)3-9(11)13-8/h1-4H.
What are the key properties of 2,4-diiodo-1-benzothiophene-6-carbaldehyde?
2,4-diiodo-1-benzothiophene-6-carbaldehyde has a molecular weight of 414.01 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 130969246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).