4-(pyrrolidine-2-carbonyl)thiomorpholine

• ChemBase ID: 269202
• Molecular Formular: C9H16N2OS
• Molecular Mass: 200.30114
• Monoisotopic Mass: 200.09833414
• SMILES: C(=O)(N1CCSCC1)C1NCCC1
• Canonical SMILES: O=C(N1CCSCC1)C1CCCN1
• InChI: InChI=1S/C9H16N2OS/c12-9(8-2-1-3-10-8)11-4-6-13-7-5-11/h8,10H,1-7H2
• InChIKey: ZIIAALYTCRMOJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-2-carbonyl)thiomorpholine
• IUPAC Traditional name: 4-(pyrrolidine-2-carbonyl)thiomorpholine
• Synonyms: 4-[(pyrrolidin-2-yl)carbonyl]thiomorpholine

Database IDs

• MDL Number: MFCD11172256
• PubChem SID: 164325112
• PubChem CID: 43210689

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3025422
• LogD (pH = 7.4): -2.4538302
• Log P: -0.09557313
• Molar Refractivity: 55.04 cm^3
• Polarizability: 21.650192 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.693

Product Information

• Purity: 95%