4-methyl-1$l^{6},4-thiomorpholine-1,1-dione

• ChemBase ID: 81949
• Molecular Formular: C5H11NO2S
• Molecular Mass: 149.21134
• Monoisotopic Mass: 149.0510496
• SMILES: S1(=O)(=O)CCN(CC1)C
• Canonical SMILES: CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C5H11NO2S/c1-6-2-4-9(7,8)5-3-6/h2-5H2,1H3
• InChIKey: ULZCOWMSBOJCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1$l^{6},4-thiomorpholine-1,1-dione; 4-methyl-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-methyl-1$l^{6},4-thiomorpholine-1,1-dione; 4-methyl-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-methyl-1lambda~6~,4-thiazinane-1,1-dione; 4-Methylthiomorpholine 1,1-dioxide; 4-甲基硫代吗啉1,1-二氧化物

Database IDs

• CAS Number: 25343-91-3
• EC Number: 246-877-5
• MDL Number: MFCD00014623
• Beilstein Number: 114527
• PubChem SID: 162069068
• PubChem CID: 91413

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1523442
• LogD (pH = 7.4): -1.14951
• Log P: -1.1494738
• Molar Refractivity: 35.5899 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88°C

Safety Information

• RTECS: XM3015000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%