5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde

C10H7FOS2 — CID 130825606

IUPAC5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
SMILESCSc1cc(F)cc2c(C=O)csc12
InChIInChI=1S/C10H7FOS2/c1-13-9-3-7(11)2-8-6(4-12)5-14-10(8)9/h2-5H,1H3
InChIKeyMMVLWIQHLLAQIJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.57
Rot. Bonds2

About 5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde

5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde (PubChem CID 130825606) has the molecular formula C10H7FOS2 and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
PubChem CID130825606
Molecular FormulaC10H7FOS2
Molecular Weight226.30 g/mol
Exact Mass225.99
IUPAC Name5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde
SMILESCSc1cc(F)cc2c(C=O)csc12
InChIInChI=1S/C10H7FOS2/c1-13-9-3-7(11)2-8-6(4-12)5-14-10(8)9/h2-5H,1H3
InChIKeyMMVLWIQHLLAQIJ-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde (CID 130825606) is 5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde is CSc1cc(F)cc2c(C=O)csc12.
What is the InChIKey of 5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde?
The InChIKey is MMVLWIQHLLAQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FOS2/c1-13-9-3-7(11)2-8-6(4-12)5-14-10(8)9/h2-5H,1H3.
What are the key properties of 5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde?
5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde has a molecular weight of 226.30 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-methylsulfanyl-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 130825606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).