2-Ethynyl-1,3,4-thiadiazole - CAS 872123-01-8

Catalog:	BB066303
Product Name:	2-Ethynyl-1,3,4-thiadiazole
CAS:	872123-01-8
Synonyms:	2-Ethynyl-1,3,4-thiadiazole

Technical Data

Computed Properties

IUPAC Name:	2-ethynyl-1,3,4-thiadiazole
Description:	2-Ethynyl-1,3,4-thiadiazole is a useful research chemical used in the preparation of tetrahydroquinolones and in the preparation of biaryl derivatives.
Molecular Weight:	110.14
Molecular Formula:	C4H2N2S
Canonical SMILES:	C#CC1=NN=CS1
InChI:	InChI=1S/C4H2N2S/c1-2-4-6-5-3-7-4/h1,3H
InChI Key:	PNNOBPCYWVPIAC-UHFFFAOYSA-N
References:	Parsons, C., et al. PCT Int. Appl. WO 2007023290, 101 (2007); Watanabe, A., et al. PCT Int. Appl. WO 2017047602, 398 (2017).

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Complexity:	104
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	109.99386925
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	109.99386925
Rotatable Bond Count:	1
Topological Polar Surface Area:	54Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6