5-phenyl-2,3-dihydro-1,3,4-oxadiazole-2-thione

• ChemBase ID: 147042
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: c1ccc(cc1)c1n[nH]c(=S)o1
• Canonical SMILES: S=c1[nH]nc(o1)c1ccccc1
• InChI: InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)
• InChIKey: FOHWXVBZGSVUGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2,3-dihydro-1,3,4-oxadiazole-2-thione
• IUPAC Traditional name: 5-phenyl-3H-1,3,4-oxadiazole-2-thione
• Synonyms: 5-Phenyl-1,3,4-oxadiazole-2-thiol; 5-Phenyl-1,3,4-oxadiazole-2(3H)-thione; 5-苯基-1,3,4-噁二唑-2-硫醇

Database IDs

• CAS Number: 3004-42-0
• EC Number: 221-103-9
• MDL Number: MFCD00030467
• PubChem SID: 162241234; 24864404
• PubChem CID: 735254

CALCULATED PROPERTIES

• Acid pKa: 6.4620166
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5118651
• LogD (pH = 7.4): 1.8646415
• Log P: 2.5514796
• Molar Refractivity: 49.8772 cm^3
• Polarizability: 19.273918 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-222 °C(lit.)

Safety Information

• RTECS: RO0829900
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H6N2OS

DETAILS

Sigma Aldrich - 391808

Packaging
5 g in glass bottle