chempirical

5-(2-Thienyl)valeric acid

C9H12O2SCAS 21010-06-0184.25 g/mol

Open in Covalent MOL file
SOOH
Carboxylic acid

Properties

Molecular formula
C9H12O2S
Molar mass
184.25 g/mol
Exact mass
184.0558 Da
logP
2.55Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
21010-06-0
SMILES
C1=CSC(=C1)CCCCC(=O)O
InChIKey
OQFTZRHAQGXEQU-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2S/c10-9(11)6-2-1-4-8-5-3-7-12-8/h3,5,7H,1-2,4,6H2,(H,10,11)

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Names and synonyms

1 names
  • 5-(2-Thienyl)pentanoic acid

Work with 5-(2-Thienyl)valeric acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Thiophenebutanoic acid4653-11-690 % similar 3-(2-Thienyl)propanoic acid5928-51-878 % similar Thiophene-2-acetic acid1918-77-062 % similar Benzenepentanoic acid2270-20-459 % similar 9-Phenylnonanoic acid16269-06-057 % similar 8-Phenyloctanoic acid26547-51-357 % similar 7-Phenyl heptanoic acid40228-90-857 % similar Benzenepentadecanoic acid40228-93-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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