Np mrd loader

Record Information
Version2.0
Created at2024-09-11 16:23:21 UTC
Updated at2024-09-11 16:23:21 UTC
NP-MRD IDNP0338612
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 3-mercaptobutanoate
Description Based on a literature review very few articles have been published on Methyl 3-mercaptobutanoate.
Structure
Thumb
Synonyms
ValueSource
Methyl 3-mercaptobutanoic acidGenerator
Chemical FormulaC5H10O2S
Average Mass134.1900 Da
Monoisotopic Mass134.04015 Da
IUPAC Namemethyl 3-sulfanylbutanoate
Traditional Namemethyl 3-mercaptobutanoate
CAS Registry NumberNot Available
SMILES
COC(=O)CC(C)S
InChI Identifier
InChI=1/C5H10O2S/c1-4(8)3-5(6)7-2/h4,8H,3H2,1-2H3
InChI KeyBHDKXXOGPCSBQI-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.91ChemAxon
pKa (Strongest Acidic)10.01ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.31 m³·mol⁻¹ChemAxon
Polarizability14.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available