2,3-dihydro-1,2-thiazol-3-one

• ChemBase ID: 88562
• Molecular Formular: C3H3NOS
• Molecular Mass: 101.12702
• Monoisotopic Mass: 100.99353472
• SMILES: s1[nH]c(=O)cc1
• Canonical SMILES: O=c1ccs[nH]1
• InChI: InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)
• InChIKey: MGIYRDNGCNKGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,2-thiazol-3-one
• IUPAC Traditional name: isothiazolinone
• Synonyms: 3-Hydroxyisothiazole; 2,3-Dihydro-3-oxoisothiazole; 1,2-Thiazol-3(2H)-one; Isothiazol-3(2H)-one; Isothiazolin-3-one; 3(2H)-Isothiazolone; Isothiazolinone

Database IDs

• CAS Number: 1003-07-2
• MDL Number: MFCD09834764
• PubChem SID: 162075488
• PubChem CID: 96917
• Wikipedia Title: Isothiazolinone

CALCULATED PROPERTIES

• Acid pKa: 8.620549
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.0070484215
• LogD (pH = 7.4): -0.0150693795
• Log P: 0.0073398086
• Molar Refractivity: 25.6136 cm^3
• Polarizability: 9.59413 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%