6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde

C10H6ClFOS — CID 82374299

IUPAC6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1c(C=O)sc2cc(Cl)c(F)cc12
InChIInChI=1S/C10H6ClFOS/c1-5-6-2-8(12)7(11)3-9(6)14-10(5)4-13/h2-4H,1H3
InChIKeyPBVUMWIKDNDAJG-UHFFFAOYSA-N
MW228.68 g/mol
LogP3.81
Rot. Bonds1

About 6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde

6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde (PubChem CID 82374299) has the molecular formula C10H6ClFOS and a molecular weight of 228.68 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde
PubChem CID82374299
Molecular FormulaC10H6ClFOS
Molecular Weight228.68 g/mol
Exact Mass227.98
IUPAC Name6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1c(C=O)sc2cc(Cl)c(F)cc12
InChIInChI=1S/C10H6ClFOS/c1-5-6-2-8(12)7(11)3-9(6)14-10(5)4-13/h2-4H,1H3
InChIKeyPBVUMWIKDNDAJG-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde (CID 82374299) is 6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde is Cc1c(C=O)sc2cc(Cl)c(F)cc12.
What is the InChIKey of 6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is PBVUMWIKDNDAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFOS/c1-5-6-2-8(12)7(11)3-9(6)14-10(5)4-13/h2-4H,1H3.
What are the key properties of 6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde?
6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 228.68 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 82374299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).