3-[(furan-2-ylmethyl)sulfanyl]propan-1-amine

• ChemBase ID: 312502
• Molecular Formular: C8H13NOS
• Molecular Mass: 171.25992
• Monoisotopic Mass: 171.07178504
• SMILES: c1(occc1)CSCCCN
• Canonical SMILES: NCCCSCc1ccco1
• InChI: InChI=1S/C8H13NOS/c9-4-2-6-11-7-8-3-1-5-10-8/h1,3,5H,2,4,6-7,9H2
• InChIKey: ALOAPIAAKWFTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-ylmethyl)sulfanyl]propan-1-amine
• IUPAC Traditional name: 3-[(furan-2-ylmethyl)sulfanyl]propan-1-amine
• Synonyms: 3-[(2-furylmethyl)thio]-1-propanamine

Database IDs

• CAS Number: 1060817-77-7
• MDL Number: MFCD10694535

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1156561
• LogD (pH = 7.4): -1.6809963
• Log P: 0.9078118
• Molar Refractivity: 48.9628 cm^3
• Polarizability: 19.143272 Å^3
• Polar Surface Area: 39.16 Å^2