4,4-dimethyl-1,3-oxazolidine-2-thione

• ChemBase ID: 82702
• Molecular Formular: C5H9NOS
• Molecular Mass: 131.19606
• Monoisotopic Mass: 131.04048491
• SMILES: N1C(COC1=S)(C)C
• Canonical SMILES: S=C1OCC(N1)(C)C
• InChI: InChI=1S/C5H9NOS/c1-5(2)3-7-4(8)6-5/h3H2,1-2H3,(H,6,8)
• InChIKey: VIMMIOUDVZQBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1,3-oxazolidine-2-thione
• IUPAC Traditional name: 4,4-dimethyl-1,3-oxazolidine-2-thione
• Synonyms: 4,4-Dimethyl-2-thioxo-1,3-oxazolidine; 4,4-Dimethyl-1,3-oxazolidine-2-thione; 4,4-Dimethyloxazolidine-2-thione; 4,4-二甲基唑烷-2-硫酮

Database IDs

• CAS Number: 54013-55-7
• EC Number: 258-924-7
• MDL Number: MFCD00052156
• Beilstein Number: 109195
• PubChem SID: 24865518; 162069821
• PubChem CID: 2778975

CALCULATED PROPERTIES

• Acid pKa: 8.619649
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.2278832
• LogD (pH = 7.4): 1.205721
• Log P: 1.2281752
• Molar Refractivity: 36.0651 cm^3
• Polarizability: 14.489102 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124 °C; 122-124°C

Safety Information

• Storage Warning: Irritant
• RTECS: RQ2153000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (CHN)
• Empirical Formula (Hill Notation): C5H9NOS

DETAILS

Sigma Aldrich - 41030

Other Notes
Starting material for the synthesis of achiral thiiranes1