(4,5-13C2)-1,3-thiazol-5-yl(13C)methanol

• ChemBase ID: 178518
• Molecular Formular: C4H5NOS
• Molecular Mass: 118.13156451
• Monoisotopic Mass: 118.0192493
• SMILES: n1[13cH][13c](sc1)[13CH2]O
• Canonical SMILES: O[13CH2][13c]1[13cH]ncs1
• InChI: InChI=1S/C4H5NOS/c6-2-4-1-5-3-7-4/h1,3,6H,2H2/i1+1,2+1,4+1
• InChIKey: WKBQQWDVVHGWDB-STGVANJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-^1^3C₂)-1,3-thiazol-5-yl(^1^3C)methanol
• IUPAC Traditional name: (4,5-^1^3C₂)-1,3-thiazol-5-yl(^1^3C)methanol
• Synonyms: 1,3-Thiazol-5-yl)methanol-13C3; 5-(Hydroxymethyl)-1,3-thiazole-13C3; 5-(Hydroxymethyl)thiazole-13C3; Thiazol-5-ylmethanol-13C3; 5-Thiazolemethanol-13C3

Database IDs

• PubChem SID: 164234428
• PubChem CID: 46783059

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.0029264183
• LogD (pH = 7.4): -0.0028725818
• Log P: -0.002871751
• Molar Refractivity: 27.8664 cm^3
• Polarizability: 10.6259775 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.884858
• H Acceptors: 2

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale-Yellow Oil