4-Methyl-1,2,3-thiadiazole-5-carbaldehyde - CAS 127108-66-1

Catalog:	BB006732
Product Name:	4-Methyl-1,2,3-thiadiazole-5-carbaldehyde
CAS:	127108-66-1
Synonyms:	4-methyl-5-thiadiazolecarboxaldehyde; 4-methylthiadiazole-5-carbaldehyde

Technical Data

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Computed Properties

IUPAC Name:	4-methylthiadiazole-5-carbaldehyde
Description:	4-Methyl-1,2,3-thiadiazole-5-carbaldehyde (CAS# 127108-66-1) is a useful research chemical.
Molecular Weight:	128.15
Molecular Formula:	C4H4N2OS
Canonical SMILES:	CC1=C(SN=N1)C=O
InChI:	InChI=1S/C4H4N2OS/c1-3-4(2-7)8-6-5-3/h2H,1H3
InChI Key:	OXDOIOYUIISYNE-UHFFFAOYSA-N
Boiling Point:	235.6 °C at 760 mmHg
Density:	1.373 g/cm³
LogP:	0.65900

Publication Number	Title	Priority Date
WO-2017129121-A1	Thiadiazole oxime ether strobilurin derivatives, preparation method therefor and use thereof	20160126
CA-2736335-A1	Fused, spirocyclic heteroaromatic compounds for the treatment of bacterial infections	20081014
EP-2350077-A1	Fused, spirocyclic heteroaromatic compounds for the treatment of bacterial infections	20081014
WO-2010043893-A1	Fused, spirocyclic heteroaromatic compounds for the treatment of bacterial infections	20081014
US-2008267942-A1	Benzazepin-2(1h)-one derivatives	20061025

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	98
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.00443393
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	128.00443393
Rotatable Bond Count:	1
Topological Polar Surface Area:	71.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6