hexahydro-2H-cyclopenta[b][1,4]dithiin-5-amine

• ChemBase ID: 242163
• Molecular Formular: C7H13NS2
• Molecular Mass: 175.31482
• Monoisotopic Mass: 175.04894142
• SMILES: C12SCCSC1CCC2N
• Canonical SMILES: NC1CCC2C1SCCS2
• InChI: InChI=1S/C7H13NS2/c8-5-1-2-6-7(5)10-4-3-9-6/h5-7H,1-4,8H2
• InChIKey: GPPNJTHAGQINFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydro-2H-cyclopenta[b][1,4]dithiin-5-amine
• IUPAC Traditional name: hexahydro-2H-cyclopenta[b][1,4]dithiin-5-amine
• Synonyms: hexahydro-2H-cyclopenta[b][1,4]dithiin-5-amine

Database IDs

• MDL Number: MFCD22741185
• PubChem SID: 164298073
• PubChem CID: 71756952

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3322368
• LogD (pH = 7.4): -1.8036903
• Log P: 0.6874831
• Molar Refractivity: 49.1592 cm^3
• Polarizability: 19.81944 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.857

Product Information

• Purity: 95%