3-Methyl-4-nitro-isothiazole

CAT: 0127-OR97271Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR97271Size:1 g

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CAS Number

1073-18-3

MDL Number

MFCD11036122

Purity

95%

Smiles

CC1=NSC=C1N(=O)=O

Chemical Information

3-Methyl-4-nitro-1,2-thiazole

CAS Number	1073-18-3
PubChem CID	23261603
IUPAC Name	3-methyl-4-nitro-1,2-thiazole
Molecular Formula	C4H4N2O2S
Molecular Weight	144.15
XLogP	1.2
Topological Polar Surface Area	87
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	124

SMILES

CC1=NSC=C1[N+](=O)[O-]

InChI

InChI=1S/C4H4N2O2S/c1-3-4(6(7)8)2-9-5-3/h2H,1H3

InChIKey

FOWVNQQFRSJOLM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1073-18-3

CID: 23261603

Formula: C4H4N2O2S

MW: 144.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	144.15
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	143.99934855
Monoisotopic Mass	143.99934855
Topological Polar Surface Area	87 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	124
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR97566-01	4-Methyl-isothiazole
OR346143	3-Methyl-isothiazole
PC109639	Methyl 4- (trifluoromethyl) isothiazole-3-carboxylate
OR346140-01	5-Bromo-3-methyl-isothiazole
OR346141-01	3-Methyl-isothiazole-5-carbonitrile
OR346311-01	5-Iodo-3-methyl-isothiazole
OR11372	Methyl 4-amino-3- (4-methoxyphenyl) isothiazole-5-carboxylate
OR1051176-01	Methyl 3-nitro-4-sulfanylbenzoate
OR1003136-01	Methyl 3-Nitro-4-thiocyanatobenzoate
OR346312-01	4-Bromo-3-methyl-isothiazole-5-carboxylic acid

Catalog	Name
sc-267698	4-Nitro-isothiazole
sc-267648	4-Methyl-isothiazole
sc-357709A	4-Bromo-3-methyl-isothiazole
sc-276328	3-methyl-5- (methylamino) isothiazole-4-carbonitrile
TRC-F621920-2.5G	5-(3-Fluoro-4-nitrophenyl)-3-methyl-isothiazole
434386-01	5- (3-Fluoro-4-nitrophenyl) -3-methyl-isothiazole
sc-353888A	Methyl 3-methyl-5-[ (phenoxycarbonyl) amino]isothiazole-4-carboxylate
VAA06716-01	5-Chloro-3-methyl-isothiazole
sc-357842A	5-Bromo-3-methyl-isothiazole
sc-263613	Methyl 4-amino-3- (4-methoxyphenyl) isothiazole-5-carboxylate