2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid

C7H10O2S — CID 91094956

IUPAC2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid
SMILESCC1=CC(C(=O)O)C(C)S1
InChIInChI=1S/C7H10O2S/c1-4-3-6(7(8)9)5(2)10-4/h3,5-6H,1-2H3,(H,8,9)
InChIKeyVUZLULBMMWSNFH-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.73
Rot. Bonds1

About 2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid

2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid (PubChem CID 91094956) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid
PubChem CID91094956
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid
SMILESCC1=CC(C(=O)O)C(C)S1
InChIInChI=1S/C7H10O2S/c1-4-3-6(7(8)9)5(2)10-4/h3,5-6H,1-2H3,(H,8,9)
InChIKeyVUZLULBMMWSNFH-UHFFFAOYSA-N
XLogP1.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid (CID 91094956) is 2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid is CC1=CC(C(=O)O)C(C)S1.
What is the InChIKey of 2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid?
The InChIKey is VUZLULBMMWSNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-4-3-6(7(8)9)5(2)10-4/h3,5-6H,1-2H3,(H,8,9).
What are the key properties of 2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid?
2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid has a molecular weight of 158.22 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2,3-dihydrothiophene-3-carboxylic acid is sourced from PubChem (CID 91094956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).