8-(butylamino)-8-phenyl-1,2,3,4,5,6-hexathiocane-7-thione

• ChemBase ID: 185612
• Molecular Formular: C12H15NS7
• Molecular Mass: 397.7092
• Monoisotopic Mass: 396.92494649
• SMILES: C1(C(=S)SSSSSS1)(c1ccccc1)NCCCC
• Canonical SMILES: CCCCNC1(SSSSSSC1=S)c1ccccc1
• InChI: InChI=1S/C12H15NS7/c1-2-3-9-13-12(10-7-5-4-6-8-10)11(14)15-17-19-20-18-16-12/h4-8,13H,2-3,9H2,1H3
• InChIKey: ZQWNKHVDSCAHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(butylamino)-8-phenyl-1,2,3,4,5,6-hexathiocane-7-thione
• IUPAC Traditional name: 8-(butylamino)-8-phenyl-1,2,3,4,5,6-hexathiocane-7-thione

Database IDs

• PubChem SID: 164241522
• PubChem CID: 3107883

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.252778
• LogD (pH = 7.4): 7.473875
• Log P: 7.4775677
• Molar Refractivity: 102.3106 cm^3
• Polarizability: 44.27999 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds