1λ6,4-thiomorpholine-1,1-dione hydrochloride

• ChemBase ID: 24591
• Molecular Formular: C4H10ClNO2S
• Molecular Mass: 171.6457
• Monoisotopic Mass: 171.01207725
• SMILES: S1(=O)(=O)CCNCC1.Cl
• Canonical SMILES: O=S1(=O)CCNCC1.Cl
• InChI: InChI=1S/C4H9NO2S.ClH/c6-8(7)3-1-5-2-4-8;/h5H,1-4H2;1H
• InChIKey: UOMTVKMKHZMFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59801-62-6; 39093-93-1
• MDL Number: MFCD06738995
• PubChem SID: 160987898
• PubChem CID: 12324096

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

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): -1.374

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%