2-[(furan-2-ylmethyl)sulfanyl]ethan-1-amine

• ChemBase ID: 30516
• Molecular Formular: C7H11NOS
• Molecular Mass: 157.23334
• Monoisotopic Mass: 157.05613498
• SMILES: c1(occc1)CSCCN
• Canonical SMILES: NCCSCc1ccco1
• InChI: InChI=1S/C7H11NOS/c8-3-5-10-6-7-2-1-4-9-7/h1-2,4H,3,5-6,8H2
• InChIKey: VSPDYEHKAMKDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)sulfanyl]ethan-1-amine
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)sulfanyl]ethanamine
• Synonyms: 2-{[(Fur-2-yl)methyl]sulphanyl}ethylamine; 2-{[(Fur-2-yl)methyl]thio}ethylamine; 2-(Furfurylthio)ethylamine; 2-{[(2-Aminoethyl)thio]methyl}furan; 2-(Furan-2-ylmethylsulfanyl)-ethylamine

Database IDs

• CAS Number: 36415-21-1
• MDL Number: MFCD01075029
• PubChem SID: 160993823
• PubChem CID: 118970

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3129747
• LogD (pH = 7.4): -1.5416499
• Log P: 0.6919446
• Molar Refractivity: 44.2514 cm^3
• Polarizability: 17.301823 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.13

Safety Information

• Storage Warning: IRRITANT; Irritant/Stench/Hygroscopic/Keep Cold/Store under Argon
• TSCA Listed: false