3,4-dichloro-5-methylthiophene-2-carboxylic acid

C6H4Cl2O2S — CID 54332339

IUPAC3,4-dichloro-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C6H4Cl2O2S/c1-2-3(7)4(8)5(11-2)6(9)10/h1H3,(H,9,10)
InChIKeySZFIFQVELMGOBE-UHFFFAOYSA-N
MW211.07 g/mol
LogP3.06
Rot. Bonds1

About 3,4-dichloro-5-methylthiophene-2-carboxylic acid

3,4-dichloro-5-methylthiophene-2-carboxylic acid (PubChem CID 54332339) has the molecular formula C6H4Cl2O2S and a molecular weight of 211.07 g/mol. Its IUPAC name is 3,4-dichloro-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dichloro-5-methylthiophene-2-carboxylic acid
PubChem CID54332339
Molecular FormulaC6H4Cl2O2S
Molecular Weight211.07 g/mol
Exact Mass209.93
IUPAC Name3,4-dichloro-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C6H4Cl2O2S/c1-2-3(7)4(8)5(11-2)6(9)10/h1H3,(H,9,10)
InChIKeySZFIFQVELMGOBE-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.07
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 3,4-dichloro-5-methylthiophene-2-carboxylic acid (CID 54332339) is 3,4-dichloro-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3,4-dichloro-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3,4-dichloro-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)c(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-5-methylthiophene-2-carboxylic acid?
The InChIKey is SZFIFQVELMGOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2O2S/c1-2-3(7)4(8)5(11-2)6(9)10/h1H3,(H,9,10).
What are the key properties of 3,4-dichloro-5-methylthiophene-2-carboxylic acid?
3,4-dichloro-5-methylthiophene-2-carboxylic acid has a molecular weight of 211.07 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 54332339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).