5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid

C10H11ClO3S — CID 141422271

IUPAC5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid
SMILESCc1c(C(=O)O)csc1C(=O)CCCCl
InChIInChI=1S/C10H11ClO3S/c1-6-7(10(13)14)5-15-9(6)8(12)3-2-4-11/h5H,2-4H2,1H3,(H,13,14)
InChIKeyHQVRHOORFCLIOV-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.96
Rot. Bonds5

About 5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid

5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid (PubChem CID 141422271) has the molecular formula C10H11ClO3S and a molecular weight of 246.71 g/mol. Its IUPAC name is 5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid
PubChem CID141422271
Molecular FormulaC10H11ClO3S
Molecular Weight246.71 g/mol
Exact Mass246.01
IUPAC Name5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid
SMILESCc1c(C(=O)O)csc1C(=O)CCCCl
InChIInChI=1S/C10H11ClO3S/c1-6-7(10(13)14)5-15-9(6)8(12)3-2-4-11/h5H,2-4H2,1H3,(H,13,14)
InChIKeyHQVRHOORFCLIOV-UHFFFAOYSA-N
XLogP2.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid?
The IUPAC name of 5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid (CID 141422271) is 5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid is Cc1c(C(=O)O)csc1C(=O)CCCCl.
What is the InChIKey of 5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid?
The InChIKey is HQVRHOORFCLIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c1-6-7(10(13)14)5-15-9(6)8(12)3-2-4-11/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of 5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid?
5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid has a molecular weight of 246.71 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 141422271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).