1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 77092
• Molecular Formular: C4H9NO2S
• Molecular Mass: 135.18476
• Monoisotopic Mass: 135.03539953
• SMILES: N1CCS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCNCC1
• InChI: InChI=1S/C4H9NO2S/c6-8(7)3-1-5-2-4-8/h5H,1-4H2
• InChIKey: NDOVLWQBFFJETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^6-thiomorpholine-1,1-dione; 1λ^6,4-thiomorpholine-1,1-dione; 1$l^{6},4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 1λ^6-thiomorpholine-1,1-dione; 1λ^6,4-thiomorpholine-1,1-dione; 1$l^{6},4-thiomorpholine-1,1-dione
• Synonyms: 1$l^{6},4-thiomorpholine-1,1-dione; Thiomorpholine 1,1-dioxide

Database IDs

• CAS Number: 39093-93-1
• MDL Number: MFCD05861623
• PubChem SID: 162041966
• PubChem CID: 6484228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7339948
• LogD (pH = 7.4): -1.5357381
• Log P: -1.5325217
• Molar Refractivity: 30.2952 cm^3
• Polarizability: 13.122564 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.374

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%