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

• ChemBase ID: 249286
• Molecular Formular: C7H11NS2
• Molecular Mass: 173.29894
• Monoisotopic Mass: 173.03329136
• SMILES: s1c(ccc1)CSCCN
• Canonical SMILES: NCCSCc1cccs1
• InChI: InChI=1S/C7H11NS2/c8-3-5-9-6-7-2-1-4-10-7/h1-2,4H,3,5-6,8H2
• InChIKey: JXZZRROZGUTKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(thiophen-2-ylmethyl)sulfanyl]ethan-1-amine
• IUPAC Traditional name: 2-[(thiophen-2-ylmethyl)sulfanyl]ethanamine
• Synonyms: 2-[(thien-2-ylmethyl)thio]ethanamine

Database IDs

• MDL Number: MFCD06655678
• PubChem SID: 164305196
• PubChem CID: 4962250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3045312
• LogD (pH = 7.4): -0.5344229
• Log P: 1.7004868
• Molar Refractivity: 48.7504 cm^3
• Polarizability: 19.088518 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.629

Product Information

• Purity: 95%