4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid

C9H10O3S2 — CID 721863

IUPAC4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(C)c1C(C)=O
InChIInChI=1S/C9H10O3S2/c1-4-6(5(2)10)9(13-3)14-7(4)8(11)12/h1-3H3,(H,11,12)
InChIKeyKEWQKVSPZZSZNE-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.68
Rot. Bonds3

About 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid

4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid (PubChem CID 721863) has the molecular formula C9H10O3S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid
PubChem CID721863
Molecular FormulaC9H10O3S2
Molecular Weight230.31 g/mol
Exact Mass230.01
IUPAC Name4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(C)c1C(C)=O
InChIInChI=1S/C9H10O3S2/c1-4-6(5(2)10)9(13-3)14-7(4)8(11)12/h1-3H3,(H,11,12)
InChIKeyKEWQKVSPZZSZNE-UHFFFAOYSA-N
XLogP2.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid (CID 721863) is 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid is CSc1sc(C(=O)O)c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid?
The InChIKey is KEWQKVSPZZSZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S2/c1-4-6(5(2)10)9(13-3)14-7(4)8(11)12/h1-3H3,(H,11,12).
What are the key properties of 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid?
4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid has a molecular weight of 230.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 721863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).