4,6-dimethylpyrimidine-2-thiol

• ChemBase ID: 24240
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: c1(nc(cc(n1)C)C)S
• Canonical SMILES: Cc1cc(C)nc(n1)S
• InChI: InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)
• InChIKey: RAFAYWADRVMWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylpyrimidine-2-thiol
• IUPAC Traditional name: 4,6-dimethyl-2-thiopyrimidine
• Synonyms: 4,6-Dimethylpyrimidine-2-thiol; 2-Mercapto-4,6-dimethyl-pyrimidine; 4,6-Dimethyl-2-mercaptopyrimidine; 4,6-Dimethyl-2-pyrimidinethiol; 4,6-Dimethyl-2-mercaptopyrimidine; 4,6-Dimethylpyrimidine-2-thiol; 2-Mercapto-4,6-dimethylpyrimidine hydrate; 2-巯基-4,6-二甲基嘧啶; 二甲基二巯基嘧啶; 4,6-二甲基-2-巯基嘧啶; 2-巯基-4,6-二甲基嘧啶 水合物

Database IDs

• CAS Number: 22325-27-5
• EC Number: 244-911-3
• MDL Number: MFCD00006079; MFCD00035317
• Beilstein Number: 81330
• PubChem SID: 24848227; 160987547
• PubChem CID: 673664

CALCULATED PROPERTIES

• Acid pKa: 9.3455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0841872
• LogD (pH = 7.4): 1.0797547
• Log P: 1.084469
• Molar Refractivity: 39.8611 cm^3
• Polarizability: 15.136961 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-216 °C (dec.)(lit.); 213-216°C
• Partition Coefficient: 0.941

Safety Information

• RTECS: UW5650000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 95+%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H8N2S