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

C9H10O2S2 — CID 2778783

IUPAC4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid
SMILESC=Cc1c(SC)sc(C(=O)O)c1C
InChIInChI=1S/C9H10O2S2/c1-4-6-5(2)7(8(10)11)13-9(6)12-3/h4H,1H2,2-3H3,(H,10,11)
InChIKeyYYBMYUZFQKZPKK-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.12
Rot. Bonds3

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

4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid (PubChem CID 2778783) has the molecular formula C9H10O2S2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid
PubChem CID2778783
Molecular FormulaC9H10O2S2
Molecular Weight214.31 g/mol
Exact Mass214.01
IUPAC Name4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid
SMILESC=Cc1c(SC)sc(C(=O)O)c1C
InChIInChI=1S/C9H10O2S2/c1-4-6-5(2)7(8(10)11)13-9(6)12-3/h4H,1H2,2-3H3,(H,10,11)
InChIKeyYYBMYUZFQKZPKK-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid (CID 2778783) is 4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid is C=Cc1c(SC)sc(C(=O)O)c1C.
What is the InChIKey of 4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid?
The InChIKey is YYBMYUZFQKZPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S2/c1-4-6-5(2)7(8(10)11)13-9(6)12-3/h4H,1H2,2-3H3,(H,10,11).
What are the key properties of 4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid?
4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid has a molecular weight of 214.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 2778783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).