chempirical

5-(Methylsulfanyl)thiophene-2-carboxylic acid

C6H6O2S2CAS 20873-58-9174.23 g/mol

Open in Covalent MOL file
SSOOH
Carboxylic acidSulfide

Properties

Molecular formula
C6H6O2S2
Molar mass
174.23 g/mol
Exact mass
173.9809 Da
logP
2.17Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
20873-58-9
SMILES
CSC1=CC=C(S1)C(=O)O
InChIKey
FWFWUSLBIIIIEN-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2S2/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)

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Names and synonyms

1 names
  • 5-(Methylthio)thiophene-2-carboxylic acid

Work with 5-(Methylsulfanyl)thiophene-2-carboxylic 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

2,5-Thiophenedicarboxylic acid4282-31-961 % similar 5-Methyl-2-thiophenecarboxylic acid1918-79-255 % similar 5-Acetyl-2-thiophenecarboxylic acid4066-41-553 % similar 5-Chloro-2-thiophenecarboxylic acid24065-33-650 % similar 5-Bromo-2-thiophenecarboxylic acid7311-63-950 % similar 4-(Methylthio)benzoic acid13205-48-646 % similar 5-Nitro-2-thiophenecarboxylic acid6317-37-944 % similar 2-(Methylthio)benzoic acid3724-10-543 % similar

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

Elsewhere

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