4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid

C9H12O2S2 — CID 79149154

IUPAC4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
SMILESCC(C)CSc1csc(C(=O)O)c1
InChIInChI=1S/C9H12O2S2/c1-6(2)4-12-7-3-8(9(10)11)13-5-7/h3,5-6H,4H2,1-2H3,(H,10,11)
InChIKeyOIXBNKPIUFXZKU-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.19
Rot. Bonds4

About 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid

4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid (PubChem CID 79149154) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
PubChem CID79149154
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
SMILESCC(C)CSc1csc(C(=O)O)c1
InChIInChI=1S/C9H12O2S2/c1-6(2)4-12-7-3-8(9(10)11)13-5-7/h3,5-6H,4H2,1-2H3,(H,10,11)
InChIKeyOIXBNKPIUFXZKU-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid (CID 79149154) is 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid is CC(C)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid?
The InChIKey is OIXBNKPIUFXZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-6(2)4-12-7-3-8(9(10)11)13-5-7/h3,5-6H,4H2,1-2H3,(H,10,11).
What are the key properties of 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid?
4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid has a molecular weight of 216.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 79149154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).