4-(1,3-thiazolidine-4-carbonyl)thiomorpholine hydrochloride

• ChemBase ID: 266123
• Molecular Formular: C8H15ClN2OS2
• Molecular Mass: 254.8005
• Monoisotopic Mass: 254.03143279
• SMILES: C(=O)(N1CCSCC1)C1NCSC1.Cl
• Canonical SMILES: O=C(N1CCSCC1)C1CSCN1.Cl
• InChI: InChI=1S/C8H14N2OS2.ClH/c11-8(7-5-13-6-9-7)10-1-3-12-4-2-10;/h7,9H,1-6H2;1H
• InChIKey: WLMIENXWVVOMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazolidine-4-carbonyl)thiomorpholine hydrochloride
• IUPAC Traditional name: 4-(1,3-thiazolidine-4-carbonyl)thiomorpholine hydrochloride
• Synonyms: 4-[(1,3-thiazolidin-4-yl)carbonyl]thiomorpholine hydrochloride

Database IDs

• MDL Number: MFCD15209593
• PubChem SID: 164322033
• PubChem CID: 47002598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9107721
• LogD (pH = 7.4): -0.43919107
• Log P: -0.23516928
• Molar Refractivity: 57.7998 cm^3
• Polarizability: 22.883345 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.815

Product Information

• Purity: 95%