5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde

C10H7ClO2S — CID 57127869

IUPAC5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde
SMILESCC1=C(C=O)S(=O)c2ccc(Cl)cc21
InChIInChI=1S/C10H7ClO2S/c1-6-8-4-7(11)2-3-9(8)14(13)10(6)5-12/h2-5H,1H3
InChIKeyRMZAIVHHGYZSRG-UHFFFAOYSA-N
MW226.68 g/mol
LogP2.39
Rot. Bonds1

About 5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde

5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde (PubChem CID 57127869) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde
PubChem CID57127869
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Name5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde
SMILESCC1=C(C=O)S(=O)c2ccc(Cl)cc21
InChIInChI=1S/C10H7ClO2S/c1-6-8-4-7(11)2-3-9(8)14(13)10(6)5-12/h2-5H,1H3
InChIKeyRMZAIVHHGYZSRG-UHFFFAOYSA-N
XLogP2.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.39
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 5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde (CID 57127869) is 5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde is CC1=C(C=O)S(=O)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde?
The InChIKey is RMZAIVHHGYZSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c1-6-8-4-7(11)2-3-9(8)14(13)10(6)5-12/h2-5H,1H3.
What are the key properties of 5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde?
5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde has a molecular weight of 226.68 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-oxo-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 57127869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).