1-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 257115
• Molecular Formular: C10H16N2S
• Molecular Mass: 196.31244
• Monoisotopic Mass: 196.10341952
• SMILES: s1c(ccc1)CN1CCCNCC1
• Canonical SMILES: N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C10H16N2S/c1-3-10(13-8-1)9-12-6-2-4-11-5-7-12/h1,3,8,11H,2,4-7,9H2
• InChIKey: UCXFSSXNVMAXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-(thien-2-ylmethyl)-1,4-diazepane; 1-(2-thienylmethyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD07383248
• PubChem SID: 164313025
• PubChem CID: 18072994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5194907
• LogD (pH = 7.4): -1.4455564
• Log P: 1.3515553
• Molar Refractivity: 57.1114 cm^3
• Polarizability: 22.350176 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.517

Product Information

• Purity: 95%