1,3-thiazinane-2-thione

• ChemBase ID: 40163
• Molecular Formular: C4H7NS2
• Molecular Mass: 133.23508
• Monoisotopic Mass: 133.00199123
• SMILES: C1(=S)NCCCS1
• Canonical SMILES: S=C1NCCCS1
• InChI: InChI=1S/C4H7NS2/c6-4-5-2-1-3-7-4/h1-3H2,(H,5,6)
• InChIKey: DDDWOMIVMIHAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazinane-2-thione
• IUPAC Traditional name: 1,3-thiazinane-2-thione
• Synonyms: 1,3-Thiazinane-2-thione; Tetrahydro-2H-1,3-thiazine-2-thione; 5,6-Dihydro-2-mercapto-4H-1,3-thiazine

Database IDs

• CAS Number: 5554-48-3
• MDL Number: MFCD00154815
• PubChem SID: 162044926
• PubChem CID: 2763408

CALCULATED PROPERTIES

• Acid pKa: 7.556632
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.2384739
• LogD (pH = 7.4): 1.0453242
• Log P: 1.2418348
• Molar Refractivity: 38.2184 cm^3
• Polarizability: 15.036286 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%