2-[(cyclopropylmethyl)sulfanyl]ethan-1-amine

• ChemBase ID: 239235
• Molecular Formular: C6H13NS
• Molecular Mass: 131.23912
• Monoisotopic Mass: 131.07687042
• SMILES: C1CC1CSCCN
• Canonical SMILES: NCCSCC1CC1
• InChI: InChI=1S/C6H13NS/c7-3-4-8-5-6-1-2-6/h6H,1-5,7H2
• InChIKey: ULJGPGFHLWANKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclopropylmethyl)sulfanyl]ethan-1-amine
• IUPAC Traditional name: 2-[(cyclopropylmethyl)sulfanyl]ethanamine
• Synonyms: 2-[(cyclopropylmethyl)sulfanyl]ethan-1-amine

Database IDs

• MDL Number: MFCD12138860
• PubChem SID: 164295145
• PubChem CID: 28693960

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1617317
• LogD (pH = 7.4): -1.39689
• Log P: 0.8437096
• Molar Refractivity: 39.0359 cm^3
• Polarizability: 15.649001 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.063

Product Information

• Purity: 95%