5-(4-Methylphenyl)-1,3,4-oxadiazole-2-thiol

• CAS: 3004-42-0
• Catalog Number: ACM3004420
• Category: Organic & Printed Electronics
• Molecular Weight: 178.21
• Molecular Formula: C₈H₆N₂OS
• Synonyms: 2-PHENYL-1,3,4-OXADIAZOL-5-THIOL;AKOS BBS-00007238;AKOS TOT-0317;AKOS TOT-0338;5-P-TOLYL-1,3,4-OXADIAZOLE-2-THIOL;5-PHENYL-1,3,4-OXADIAZOLE-2-THIOL;5-PHENYL-1,3,4-OXADIAZOL-2-YL HYDROSULFIDE;5-PHENYL-1,3,4-OXADIAZOLE-2(3H)-THIONE
• IUPAC Name: 5-phenyl-3H-1,3,4-oxadiazole-2-thione
• Canonical SMILES: C1=CC=C(C=C1)C2=NNC(=S)O2
• InChI Key: FOHWXVBZGSVUGO-UHFFFAOYSA-N
• Boiling Point: 247.1ºC at 760mmHg
• Melting Point: 219-222ºC(lit.)
• Flash Point: 103.2ºC
• Density: 1.38g/cm³
• Appearance: slightly yellow crystalline powder
• EC Number: 221-103-9
• Exact Mass: 178.02000
• Hazard Statements: Xi: Irritant
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Safety Description: 26-36
• WGK Germany: 3

Custom Q&A

What is the molecular formula of the compound with PubChem CID 749969?

Molecular formula: C9H8N2OS

What is the molecular weight of the compound?

Molecular weight: 192.24 g/mol

What is the IUPAC name of the compound?

IUPAC name: 5-(4-methylphenyl)-3H-1,3,4-oxadiazole-2-thione

What is the InChIKey of the compound?

InChIKey: RCICTPARDQGART-UHFFFAOYSA-N

How many hydrogen bond donor counts does the compound have?

Hydrogen bond donor count: 1

What is the XLogP3-AA value of the compound?

XLogP3-AA: 2.4

Is the compound canonicalized?

Compound is canonicalized: Yes

What is the exact mass of the compound?

Exact mass: 192.03573406 g/mol

How many heavy atoms does the compound contain?

Heavy atom count: 13

What is the topological polar surface area of the compound?

Topological polar surface area: 65.7Ų