2-[(ethylmercurio)sulfanyl]benzoic acid

• ChemBase ID: 2452
• Molecular Formular: C9H10HgO2S
• Molecular Mass: 382.8295
• Monoisotopic Mass: 384.01079356
• SMILES: S([Hg]CC)c1ccccc1C(=O)O
• Canonical SMILES: CC[Hg]Sc1ccccc1C(=O)O
• InChI: InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1
• InChIKey: HXQVQGWHFRNKMS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(ethylmercurio)sulfanyl]benzoic acid
• IUPAC Traditional name: EMT
• Synonyms: 2-(ethylmercuri-thio)-benzoic acid; ethylmercurithiosalicylic acid; 2-(Ethylmercuriothio)benzoic acid; [(o-carboxyphenyl)thio]ethylmercury; EMT; Thimerosal

Database IDs

• CAS Number: 148-61-8
• PubChem SID: 46506518; 160965903
• PubChem CID: 67361

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6190267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47358036
• LogD (pH = 7.4): -1.0737593
• Log P: 2.3534
• Molar Refractivity: 48.9872 cm^3
• Polarizability: 26.619383 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.15
• LOG S: -1.92
• Solubility (Water): 4.63e+00 g/l

DETAILS

DrugBank - DB02731

• Drug Groups: experimental
• Description: A topical antiseptic used on skin and mucous membranes. It is also used as a preservative in pharmaceuticals. [PubChem]