6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde

C10H7IOS2 — CID 131123058

IUPAC6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
SMILESCSc1csc2c(C=O)c(I)ccc12
InChIInChI=1S/C10H7IOS2/c1-13-9-5-14-10-6(9)2-3-8(11)7(10)4-12/h2-5H,1H3
InChIKeyWJMZETPBAJOGKP-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.04
Rot. Bonds2

About 6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde

6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde (PubChem CID 131123058) has the molecular formula C10H7IOS2 and a molecular weight of 334.20 g/mol. Its IUPAC name is 6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
PubChem CID131123058
Molecular FormulaC10H7IOS2
Molecular Weight334.20 g/mol
Exact Mass333.90
IUPAC Name6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
SMILESCSc1csc2c(C=O)c(I)ccc12
InChIInChI=1S/C10H7IOS2/c1-13-9-5-14-10-6(9)2-3-8(11)7(10)4-12/h2-5H,1H3
InChIKeyWJMZETPBAJOGKP-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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Related Compounds

6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine
CID 131145198
3-amino-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 130956610
7-ethyl-6-iodo-3-methylsulfanyl-1-benzothiophene
CID 130854627
3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol
CID 130821591
4-bromo-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 130839267
6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 130792312
3-methylsulfanyl-1-benzothiophene-7-carboxylic acid
CID 18784106
7-ethyl-3-methylsulfanyl-1-benzothiophen-6-amine
CID 130865946
3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene
CID 131034332
2-hydroxy-6-iodo-1-benzothiophene-7-carbaldehyde
CID 130870877
6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde
CID 130941137
6-iodo-4-methoxy-1-benzothiophene-7-carbaldehyde
CID 130913388

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde (CID 131123058) is 6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde is CSc1csc2c(C=O)c(I)ccc12.
What is the InChIKey of 6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
The InChIKey is WJMZETPBAJOGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IOS2/c1-13-9-5-14-10-6(9)2-3-8(11)7(10)4-12/h2-5H,1H3.
What are the key properties of 6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde?
6-iodo-3-methylsulfanyl-1-benzothiophene-7-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 6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 131123058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).