thian-4-ylmethanamine

• ChemBase ID: 274331
• Molecular Formular: C6H13NS
• Molecular Mass: 131.23912
• Monoisotopic Mass: 131.07687042
• SMILES: S1CCC(CN)CC1
• Canonical SMILES: NCC1CCSCC1
• InChI: InChI=1S/C6H13NS/c7-5-6-1-3-8-4-2-6/h6H,1-5,7H2
• InChIKey: AWCWSADJWHZJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thian-4-ylmethanamine
• IUPAC Traditional name: thian-4-ylmethanamine
• Synonyms: thian-4-ylmethanamine

Database IDs

• MDL Number: MFCD16045922
• PubChem SID: 164330241
• PubChem CID: 21522763

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3364518
• LogD (pH = 7.4): -1.9244832
• Log P: 0.68780214
• Molar Refractivity: 39.1899 cm^3
• Polarizability: 15.648488 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.637

Product Information

• Purity: 95%