5-(methylsulfanyl)-3,6-dihydro-2H-1,4-thiazine

• ChemBase ID: 53304
• Molecular Formular: C5H9NS2
• Molecular Mass: 147.26166
• Monoisotopic Mass: 147.01764129
• SMILES: C1CN=C(CS1)SC
• Canonical SMILES: CSC1=NCCSC1
• InChI: InChI=1S/C5H9NS2/c1-7-5-4-8-3-2-6-5/h2-4H2,1H3
• InChIKey: STAFPBSYZHFMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)-3,6-dihydro-2H-1,4-thiazine
• IUPAC Traditional name: 3-(methylsulfanyl)-5,6-dihydro-2H-1,4-thiazine
• Synonyms: 5-(Methylthio)-3,6-dihydro-2H-1,4-thiazine

Database IDs

• CAS Number: 343268-17-7
• MDL Number: MFCD17011874
• PubChem SID: 162058067
• PubChem CID: 12545469

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8141673
• LogD (pH = 7.4): 1.0909147
• Log P: 1.0958797
• Molar Refractivity: 41.3767 cm^3
• Polarizability: 16.085274 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%