4-(aminomethyl)-1$l^{6}-thiane-1,1-dione

• ChemBase ID: 63566
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: C1(CN)CCS(=O)(=O)CC1
• Canonical SMILES: NCC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C6H13NO2S/c7-5-6-1-3-10(8,9)4-2-6/h6H,1-5,7H2
• InChIKey: PYWSWTFWUWSPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1$l^{6}-thiane-1,1-dione; 4-(aminomethyl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-(aminomethyl)-1$l^{6}-thiane-1,1-dione; 4-(aminomethyl)-1λ^6-thiane-1,1-dione
• Synonyms: 4-(Aminomethyl)tetrahydro-2H-thiopyran 1,1-dioxide; [(1, 1-Dioxotetrahydro-2H-thiopyran-4-yl)methyl]amine; 1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methanamine

Database IDs

• CAS Number: 476660-77-2
• MDL Number: MFCD09864365
• PubChem SID: 162029305
• PubChem CID: 47000752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3359656
• LogD (pH = 7.4): -3.6498923
• Log P: -1.3248148
• Molar Refractivity: 40.5668 cm^3
• Polarizability: 16.779062 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%