2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 308619
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: n1c(onc1C)CSCC(=O)O
• Canonical SMILES: Cc1nc(on1)CSCC(=O)O
• InChI: InChI=1S/C6H8N2O3S/c1-4-7-5(11-8-4)2-12-3-6(9)10/h2-3H2,1H3,(H,9,10)
• InChIKey: PMVBDCGUQYNZPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}acetic acid
• Synonyms: {[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thio}acetic acid

Database IDs

• CAS Number: 1042797-51-2
• MDL Number: MFCD11171023

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6229643
• LogD (pH = 7.4): -3.1237998
• Log P: 0.24787322
• Molar Refractivity: 44.4516 cm^3
• Polarizability: 16.489502 Å^3
• Polar Surface Area: 76.22 Å^2