5-(hexylsulfanyl)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 74082
• Molecular Formular: C8H14N2S3
• Molecular Mass: 234.40516
• Monoisotopic Mass: 234.03191146
• SMILES: n1c(SCCCCCC)sc(n1)S
• Canonical SMILES: CCCCCCSc1nnc(s1)S
• InChI: InChI=1S/C8H14N2S3/c1-2-3-4-5-6-12-8-10-9-7(11)13-8/h2-6H2,1H3,(H,9,11)
• InChIKey: PXZAXJQJAWDCKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hexylsulfanyl)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(hexylsulfanyl)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(hexylthio)-1,3,4-thiadiazole-2-thiol; 2-n-Hexylthio-5-mercapto-1,3,4-thiadiazole; 5-n-Hexylthio-1,3,4-thiadiazole-2-thiol; 2-(Hexylthio)-1,3,4-thiadiazole-5-thiol; 2-正己基硫代-1,3,4-噻二唑-5-硫醇

Database IDs

• CAS Number: 4858-28-0
• MDL Number: MFCD00186165
• PubChem SID: 162039001
• PubChem CID: 2736514

CALCULATED PROPERTIES

• Acid pKa: 6.882525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9305122
• LogD (pH = 7.4): 3.3653288
• Log P: 3.9474747
• Molar Refractivity: 64.2293 cm^3
• Polarizability: 24.45755 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C; 73-76°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%