2,3-dimethyl-1λ4,4-thiomorpholin-1-one

• ChemBase ID: 277154
• Molecular Formular: C6H13NOS
• Molecular Mass: 147.23852
• Monoisotopic Mass: 147.07178504
• SMILES: S1(=O)C(C(NCC1)C)C
• Canonical SMILES: CC1C(C)NCCS1=O
• InChI: InChI=1S/C6H13NOS/c1-5-6(2)9(8)4-3-7-5/h5-7H,3-4H2,1-2H3
• InChIKey: JYHRQKWTPCFPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-1λ^4,4-thiomorpholin-1-one
• IUPAC Traditional name: 2,3-dimethyl-1λ^4,4-thiomorpholin-1-one
• Synonyms: 2,3-dimethyl-1$l^{4},4-thiomorpholin-1-one

Database IDs

• MDL Number: MFCD19686341
• PubChem SID: 164333064
• PubChem CID: 54594519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9540107
• LogD (pH = 7.4): -1.2355853
• Log P: -0.6540763
• Molar Refractivity: 40.4006 cm^3
• Polarizability: 16.194601 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.252

Product Information

• Purity: 95%