5-(Methylsulfanyl)thiophene-2-carboxylic acid

C₆H₆O₂S₂CAS 20873-58-9174.23 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₆H₆O₂S₂
Molar mass: 174.23 g/mol
Exact mass: 173.9809 Da
logP: 2.17Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

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-Formyl-2-thiophenecarboxylic acid4565-31-556 % similar 5-Methyl-2-thiophenecarboxylic acid1918-79-255 % similar 5-Acetyl-2-thiophenecarboxylic acid4066-41-553 % similar 5-Ethyl-thiophene-2-carboxylic acid23229-72-351 % similar 5-Chloro-2-thiophenecarboxylic acid24065-33-650 % similar 5-Fluorothiophene-2-carboxylic acid4377-58-650 % similar 5-Bromothiophene-2-carboxylic acid7311-63-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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