2,5-Dimercapto-1,4-benzenedicarboxylic acid

C₈H₆O₄S₂CAS 25906-66-5230.25 g/mol

Open in Covalent MOL file

Carboxylic acid Thiol

Properties

Molecular formula: C₈H₆O₄S₂
Molar mass: 230.25 g/mol
Exact mass: 229.9708 Da
logP: 1.66Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 2

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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

25906-66-5

SMILES

O=C(O)c1cc(S)c(C(=O)O)cc1S

InChIKey

YYGZWQNDFRCZIF-UHFFFAOYSA-N

InChI

InChI=1S/C8H6O4S2/c9-7(10)3-1-5(13)4(8(11)12)2-6(3)14/h1-2,13-14H,(H,9,10)(H,11,12)

Weigh it out

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

Names and synonyms

3 names

1,4-Benzenedicarboxylic acid, 2,5-dimercapto-
Terephthalic acid, 2,5-dimercapto-
2,5-Dimercaptoterephthalic acid

Work with 2,5-Dimercapto-1,4-benzenedicarboxylic 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

3,3'-Dimercapto-[1,1'-biphenyl]-4,4'-dicarboxylic acid343228-20-667 % similar Thiosalicylic acid147-93-359 % similar Pyromellitic acid89-05-459 % similar 2,5-Dihydroxyterephthalic acid610-92-450 % similar 2,5-Diaminoterephthalic acid945-30-250 % similar 2,5-Dibromo-1,4-benzenedicarboxylic acid13731-82-348 % similar 2,5-Dichloro-1,4-benzenedicarboxylic acid13799-90-148 % similar 4,5-Difluorophthalic acid18959-31-448 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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