dimethyl(1,4-thiazepan-3-ylmethyl)amine

• ChemBase ID: 117175
• Molecular Formular: C8H18N2S
• Molecular Mass: 174.30692
• Monoisotopic Mass: 174.11906959
• SMILES: N1C(CN(C)C)CSCCC1
• Canonical SMILES: CN(CC1CSCCCN1)C
• InChI: InChI=1S/C8H18N2S/c1-10(2)6-8-7-11-5-3-4-9-8/h8-9H,3-7H2,1-2H3
• InChIKey: FMZQXZJFUPGUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(1,4-thiazepan-3-ylmethyl)amine
• IUPAC Traditional name: dimethyl(1,4-thiazepan-3-ylmethyl)amine
• Synonyms: N,N-dimethyl-1-(1,4-thiazepan-3-yl)methanamine

Database IDs

• PubChem SID: 162107162
• PubChem CID: 71300287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6948895
• LogD (pH = 7.4): -1.847836
• Log P: 0.46255907
• Molar Refractivity: 52.4542 cm^3
• Polarizability: 20.862648 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.541

Product Information

• Purity: 95+%