1$l^{4},4-thiomorpholin-1-one hydrochloride

• ChemBase ID: 65136
• Molecular Formular: C4H10ClNOS
• Molecular Mass: 155.6463
• Monoisotopic Mass: 155.01716263
• SMILES: C1CNCCS1=O.Cl
• Canonical SMILES: O=S1CCNCC1.Cl
• InChI: InChI=1S/C4H9NOS.ClH/c6-7-3-1-5-2-4-7;/h5H,1-4H2;1H
• InChIKey: CNAHTBMMJSMMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1$l^{4},4-thiomorpholin-1-one hydrochloride; 1λ^4,4-thiomorpholin-1-one hydrochloride
• IUPAC Traditional name: 1$l^{4},4-thiomorpholin-1-one hydrochloride; 1λ^4,4-thiomorpholin-1-one hydrochloride
• Synonyms: Thiomorpholine-1-oxide hydrochloride; 1$l^{4},4-thiomorpholin-1-one hydrochloride

Database IDs

• CAS Number: 76176-87-9
• MDL Number: MFCD09026928
• PubChem SID: 162030875
• PubChem CID: 20441479

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.71564
• LogD (pH = 7.4): -2.053471
• Log P: -1.6394156
• Molar Refractivity: 31.646 cm^3
• Polarizability: 12.519213 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -1.29

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%