1,3-dithian-5-amine

• ChemBase ID: 278739
• Molecular Formular: C4H9NS2
• Molecular Mass: 135.25096
• Monoisotopic Mass: 135.01764129
• SMILES: S1CSCC(N)C1
• Canonical SMILES: NC1CSCSC1
• InChI: InChI=1S/C4H9NS2/c5-4-1-6-3-7-2-4/h4H,1-3,5H2
• InChIKey: FPYHBGHCORESFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dithian-5-amine
• IUPAC Traditional name: 1,3-dithian-5-amine
• Synonyms: 1,3-dithian-5-amine

Database IDs

• MDL Number: MFCD19204125
• PubChem SID: 164334649
• PubChem CID: 14594157

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6111128
• LogD (pH = 7.4): -1.7856991
• Log P: 0.3891007
• Molar Refractivity: 37.0649 cm^3
• Polarizability: 15.02543 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.299

Product Information

• Purity: 95%