Metabolite 2-mercaptopropionic acid
- Name
- 2-mercaptopropionic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- O5U6967KGF
- CAS number
- Not Available
- Weight
- Average: 106.144
Monoisotopic: 106.008850126 - Chemical Formula
- C3H6O2S
- InChI Key
- PMNLUUOXGOOLSP-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
- IUPAC Name
- 2-sulfanylpropanoic acid
- SMILES
- CC(S)C(O)=O
- Reactions
- Tiopronin 2-mercaptopropionic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 111.790234 predictedDarkChem Lite v0.1.0 [M-H]- 129.5742 predictedDeepCCS 1.0 (2019) [M+H]+ 132.37166 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.54597 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0031520
- ChemSpider
- 56121
- ChEBI
- 47872
- ChEMBL
- CHEMBL2158192
- Predicted Properties
Property Value Source Water Solubility 16.5 mg/mL ALOGPS logP 0.62 ALOGPS logP 0.57 Chemaxon logS -0.81 ALOGPS pKa (Strongest Acidic) 4.35 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 24.97 m3·mol-1 Chemaxon Polarizability 10.04 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon