Metabolite 2-mercaptopropionic acid

Name
2-mercaptopropionic acid
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
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
External Links
Human Metabolome Database
HMDB0031520
ChemSpider
56121
ChEBI
47872
ChEMBL
CHEMBL2158192
Predicted Properties
PropertyValueSource
Water Solubility16.5 mg/mLALOGPS
logP0.62ALOGPS
logP0.57ChemAxon
logS-0.81ALOGPS
pKa (Strongest Acidic)4.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.97 m3·mol-1ChemAxon
Polarizability10.04 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon