6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde

C10H7IOS2 — CID 130941137

IUPAC6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde
SMILESCSc1c(C=O)c(I)cc2sccc12
InChIInChI=1S/C10H7IOS2/c1-13-10-6-2-3-14-9(6)4-8(11)7(10)5-12/h2-5H,1H3
InChIKeyBTTLOILDFDGTIA-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.04
Rot. Bonds2

About 6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde

6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde (PubChem CID 130941137) has the molecular formula C10H7IOS2 and a molecular weight of 334.20 g/mol. Its IUPAC name is 6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde
PubChem CID130941137
Molecular FormulaC10H7IOS2
Molecular Weight334.20 g/mol
Exact Mass333.90
IUPAC Name6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde
SMILESCSc1c(C=O)c(I)cc2sccc12
InChIInChI=1S/C10H7IOS2/c1-13-10-6-2-3-14-9(6)4-8(11)7(10)5-12/h2-5H,1H3
InChIKeyBTTLOILDFDGTIA-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

benzo[f][1]benzothiole-4-carbaldehyde
CID 14555865
5-fluoro-4-methylsulfanyl-1-benzothiophen-6-amine
CID 130855379
5-chloro-6-ethyl-1-benzothiophene-4-carbaldehyde
CID 130984991
5,7-diiodo-4-methylsulfanyl-1-benzothiophene
CID 130969546
5-fluoro-6-iodo-4-methyl-1-benzothiophene
CID 131123102
4,6-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130805428
6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde
CID 131014331
5-iodo-7-methoxy-1-benzothiophene-4-carbaldehyde
CID 130821345
6-iodo-4-methoxy-1-benzothiophene-7-carbaldehyde
CID 130913388
5,6-diiodo-4-methyl-1-benzothiophene
CID 130969316
6-methoxy-4-methyl-1-benzothiophene-5-carbaldehyde
CID 130941192
5-fluoro-6-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 131002434

Frequently Asked Questions

What is the IUPAC name of 6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde (CID 130941137) is 6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde is CSc1c(C=O)c(I)cc2sccc12.
What is the InChIKey of 6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde?
The InChIKey is BTTLOILDFDGTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IOS2/c1-13-10-6-2-3-14-9(6)4-8(11)7(10)5-12/h2-5H,1H3.
What are the key properties of 6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde?
6-iodo-4-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 6-iodo-4-methylsulfanyl-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 130941137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).