5-Phenyl-1,3,4-oxadiazole-2-thiol

Name: 5-Phenyl-1,3,4-oxadiazole-2-thiol
Brand: ChemScene
Availability: InStock
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CAS No. 3004-42-0
Cat. No. CS-0072886
Purity≥97%
MDL No.MFCD00030467

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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5-Phenyl-1,3,4-oxadiazole-2-thiol|CS-0072886

Structure of 3004-42-0

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General Information

CAS No. 3004-42-0
Cat. No. CS-0072886
Purity ≥97%
MDL No. MFCD00030467
Storage 4°C, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆N₂OS
Molecular Weight 178.21
Synonym(s) 5-phenyl-1,3,4-oxadiazole-2(3H)-thione
SMILES SC1=NN=C(C2=CC=CC=C2)O1

Description

5-Phenyl-1,3,4-oxadiazole-2-thiol features a reactive thiol group tethered to a rigid oxadiazole core, enabling efficient conjugation in bioorthogonal chemistry. The phenyl substituent enhances π-stacking potential and electronic delocalization, improving stability and solubility in organic media. This scaffold serves as a key building block for functionalized heterocycles in medicinal chemistry and materials science.

Synthesis

Route1
- 75-15-0
- 613-94-5
- ~94%
- In-stock
  
  3004-42-0
References
- Yan, Xu; Zhou, Shuo; Wang, Yuanqiang; Ge, Zemei; Cheng, Tieming; Li, Runtao Tetrahedron, 2012 , vol. 68, # 38 p. 7978 - 7983
Route2
- 38539-87-6
- ~70%
- In-stock
  
  3004-42-0
References
- Joshi, Sachin; Karnik Synthetic Communications, 2002 , vol. 32, # 1 p. 111 - 114
Route3
- 74087-90-4
- ~62%
- In-stock
  
  3004-42-0
References
- Sasaki, Tadashi; Ito, Eikoh; Shimizu, Ikuo Journal of Organic Chemistry, 1982 , vol. 47, # 14 p. 2757 - 2760

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 38.92
LogP 2.0253
H_Acceptors 4
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Oxadiazole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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5-Phenyl-1,3,4-oxadiazole-2-thiol

CAS No. 3004-42-0

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