Chemical Properties of Isothiazole, 3-methyl- (CAS 693-92-5)

InChI

InChI=1S/C4H5NS/c1-4-2-3-6-5-4/h2-3H,1H3

InChI Key

WOTIUKDGJBXFLG-UHFFFAOYSA-N

Formula

C4H5NS

SMILES

Cc1ccsn1

Molecular Weight¹

99.15

CAS

693-92-5

Other Names

• 3-Methylisothiazole

• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	9.60	eV	NIST
log10WS	-1.47		Crippen Calculated Property
logPoct/wat	1.452		Crippen Calculated Property
McVol	74.090	ml/mol	McGowan Calculated Property
Inp	[796.00; 842.00]
Inp	842.00		NIST
Inp	796.00		NIST

Similar Compounds

Find more compounds similar to Isothiazole, 3-methyl-.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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