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

• ChemBase ID: 85304
• Molecular Formular: C5H9NS2
• Molecular Mass: 147.26166
• Monoisotopic Mass: 147.01764129
• SMILES: S1CCCN=C1SC
• Canonical SMILES: CSC1=NCCCS1
• InChI: InChI=1S/C5H9NS2/c1-7-5-6-3-2-4-8-5/h2-4H2,1H3
• InChIKey: FLLBHYISJYFGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58842-19-6
• MDL Number: MFCD03783560
• PubChem SID: 162072420
• PubChem CID: 2782081

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9915777
• LogD (pH = 7.4): 2.0709805
• Log P: 2.072093
• Molar Refractivity: 41.5272 cm^3
• Polarizability: 16.116127 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%