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

C10H7ClOS — CID 12813858

IUPAC3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1ccc2c(Cl)c(C=O)sc2c1
InChIInChI=1S/C10H7ClOS/c1-6-2-3-7-8(4-6)13-9(5-12)10(7)11/h2-5H,1H3
InChIKeyPQVKNBQZAJKUCF-UHFFFAOYSA-N
MW210.69 g/mol
LogP3.68
Rot. Bonds1

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

3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde (PubChem CID 12813858) has the molecular formula C10H7ClOS and a molecular weight of 210.69 g/mol. Its IUPAC name is 3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde
PubChem CID12813858
Molecular FormulaC10H7ClOS
Molecular Weight210.69 g/mol
Exact Mass209.99
IUPAC Name3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde
SMILESCc1ccc2c(Cl)c(C=O)sc2c1
InChIInChI=1S/C10H7ClOS/c1-6-2-3-7-8(4-6)13-9(5-12)10(7)11/h2-5H,1H3
InChIKeyPQVKNBQZAJKUCF-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 53.68
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 3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde (CID 12813858) is 3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde is Cc1ccc2c(Cl)c(C=O)sc2c1.
What is the InChIKey of 3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is PQVKNBQZAJKUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClOS/c1-6-2-3-7-8(4-6)13-9(5-12)10(7)11/h2-5H,1H3.
What are the key properties of 3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde?
3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 210.69 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 12813858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).