2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde

C10H7IOS2 — CID 130913565

IUPAC2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde
SMILESCSc1cc(C=O)cc2cc(I)sc12
InChIInChI=1S/C10H7IOS2/c1-13-8-3-6(5-12)2-7-4-9(11)14-10(7)8/h2-5H,1H3
InChIKeyCCXLPEMYTJYTSE-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.04
Rot. Bonds2

About 2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde

2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde (PubChem CID 130913565) has the molecular formula C10H7IOS2 and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde
PubChem CID130913565
Molecular FormulaC10H7IOS2
Molecular Weight334.20 g/mol
Exact Mass333.90
IUPAC Name2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde
SMILESCSc1cc(C=O)cc2cc(I)sc12
InChIInChI=1S/C10H7IOS2/c1-13-8-3-6(5-12)2-7-4-9(11)14-10(7)8/h2-5H,1H3
InChIKeyCCXLPEMYTJYTSE-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde (CID 130913565) is 2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde is CSc1cc(C=O)cc2cc(I)sc12.
What is the InChIKey of 2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde?
The InChIKey is CCXLPEMYTJYTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IOS2/c1-13-8-3-6(5-12)2-7-4-9(11)14-10(7)8/h2-5H,1H3.
What are the key properties of 2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde?
2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde has a molecular weight of 334.20 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-7-methylsulfanyl-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 130913565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).