thiomorpholine-3-carboxamide

• ChemBase ID: 24565
• Molecular Formular: C5H10N2OS
• Molecular Mass: 146.2107
• Monoisotopic Mass: 146.05138395
• SMILES: C1(C(=O)N)NCCSC1
• Canonical SMILES: NC(=O)C1CSCCN1
• InChI: InChI=1S/C5H10N2OS/c6-5(8)4-3-9-2-1-7-4/h4,7H,1-3H2,(H2,6,8)
• InChIKey: WTBJIFNMKOKRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiomorpholine-3-carboxamide
• IUPAC Traditional name: thiomorpholine-3-carboxamide
• Synonyms: Thiomorpholine-3-carboxamide

Database IDs

• MDL Number: MFCD02666349
• PubChem SID: 160987872
• PubChem CID: 568316

CALCULATED PROPERTIES

• Acid pKa: 16.134645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2743506
• LogD (pH = 7.4): -1.5519648
• Log P: -0.9487227
• Molar Refractivity: 37.7056 cm^3
• Polarizability: 15.0264635 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.753

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%