3-(aminomethyl)-N,N-dimethylthiolan-3-amine

• ChemBase ID: 83185
• Molecular Formular: C7H16N2S
• Molecular Mass: 160.28034
• Monoisotopic Mass: 160.10341952
• SMILES: N(C1(CCSC1)CN)(C)C
• Canonical SMILES: NCC1(CSCC1)N(C)C
• InChI: InChI=1S/C7H16N2S/c1-9(2)7(5-8)3-4-10-6-7/h3-6,8H2,1-2H3
• InChIKey: QSPJOBDYLWKZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N,N-dimethylthiolan-3-amine
• IUPAC Traditional name: 3-(aminomethyl)-N,N-dimethylthiolan-3-amine
• Synonyms: 3-(aminomethyl)-N,N-dimethylthiolan-3-amine; 3-(aminomethyl)-N,N-dimethyltetrahydro-3-thiophenamine

Database IDs

• MDL Number: MFCD03659717
• PubChem SID: 162070304
• PubChem CID: 2779827

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.691595
• LogD (pH = 7.4): -2.390189
• Log P: -0.046252593
• Molar Refractivity: 47.5692 cm^3
• Polarizability: 19.017504 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.496

Product Information

• Purity: 95%