3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane

• ChemBase ID: 117176
• Molecular Formular: C10H20N2S
• Molecular Mass: 200.3442
• Monoisotopic Mass: 200.13471965
• SMILES: N1(CC2NCCCSC2)CCCC1
• Canonical SMILES: C1CSCC(NC1)CN1CCCC1
• InChI: InChI=1S/C10H20N2S/c1-2-6-12(5-1)8-10-9-13-7-3-4-11-10/h10-11H,1-9H2
• InChIKey: MVRQYXDJZGVVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
• IUPAC Traditional name: 3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
• Synonyms: 3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane

Database IDs

• PubChem SID: 162107124
• PubChem CID: 71300280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9064062
• LogD (pH = 7.4): -1.6333717
• Log P: 0.8683565
• Molar Refractivity: 59.9952 cm^3
• Polarizability: 23.817137 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.073

Product Information

• Purity: 95+%