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3,5-Bis-methylsulfanyl-isothiazole-4-carboxylic acid

3,5-Bis-methylsulfanyl-isothiazole-4-carboxylic acid - CAS 4886-15-1

Catalog:	BB045212
Product Name:	3,5-Bis-methylsulfanyl-isothiazole-4-carboxylic acid
CAS:	4886-15-1
Synonyms:	3,5-dimethylthioisothiazole-4-carboxylic acid; 4-Isothiazolecarboxylic acid, 3,5-bis(methylthio)-

Technical Data

Computed Properties

IUPAC Name:	3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylic acid
Description:	3,5-Bis-methylsulfanyl-isothiazole-4-carboxylic acid (CAS# 4886-15-1 ) is a useful research chemical.
Molecular Weight:	221.32
Molecular Formula:	C6H7NO2S3
Canonical SMILES:	CSC1=C(C(=NS1)SC)C(=O)O
InChI:	InChI=1S/C6H7NO2S3/c1-10-4-3(5(8)9)6(11-2)12-7-4/h1-2H3,(H,8,9)
InChI Key:	IQFPLSISGDGBMJ-UHFFFAOYSA-N
Solubility:	>33.2 [ug/mL] (The mean of the results at pH 7.4)

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[87-88-7]
Chloranilic acid
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[17746-05-3]
Undecanoyl chloride
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Nitrogen Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[916792-07-9]
2-Bromo-4-fluoro-5-methylbenzonitrile
[2241982-86-3]
3-(Phenyl-2-D)propanenitrile-2,2-D2

Sulfur Compounds

[1866059-82-6]
1,1,2,2-Tetrafluoro-3-methylsulfonylpropane
[6633-90-5]
1,4-Butanedithiol diacetate
[85-47-2]
1-Naphthalenesulfonic acid
[832739-73-8]
4-(3,5-Dichlorophenyl)pyrimidine-2-thiol
[2170450-99-2]
4-Methyl-1-(phenylsulfonyl)-1H-indole-2-carbonitrile
[1879-16-9]
4-Methoxythioanisole

Complexity:	178
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	220.96389199
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	220.96389199
Rotatable Bond Count:	3
Topological Polar Surface Area:	129
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2