3-(hydroxymethyl)-5-(methylsulfanyl)-2,3-dihydro-1,3,4-thiadiazole-2-thione

• ChemBase ID: 86558
• Molecular Formular: C4H6N2OS3
• Molecular Mass: 194.29824
• Monoisotopic Mass: 193.96422582
• SMILES: n1(c(=S)sc(n1)SC)CO
• Canonical SMILES: CSc1nn(c(=S)s1)CO
• InChI: InChI=1S/C4H6N2OS3/c1-9-3-5-6(2-7)4(8)10-3/h7H,2H2,1H3
• InChIKey: MJWMAVRBFRLQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-5-(methylsulfanyl)-2,3-dihydro-1,3,4-thiadiazole-2-thione
• IUPAC Traditional name: 3-(hydroxymethyl)-5-(methylsulfanyl)-1,3,4-thiadiazole-2-thione
• Synonyms: 3-(hydroxymethyl)-5-(methylthio)-1,3,4-thiadiazole-2(3H)-thione

Database IDs

• CAS Number: 90567-39-8
• MDL Number: MFCD01027317
• PubChem SID: 162073674
• PubChem CID: 1241624

CALCULATED PROPERTIES

• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.504867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1581964
• LogD (pH = 7.4): 2.158196
• Log P: 2.1581964
• Molar Refractivity: 49.5678 cm^3
• Polarizability: 19.518412 Å^3