azepane-1-carbodithioic acid

• ChemBase ID: 85449
• Molecular Formular: C7H13NS2
• Molecular Mass: 175.31482
• Monoisotopic Mass: 175.04894142
• SMILES: N1(C(=S)S)CCCCCC1
• Canonical SMILES: SC(=S)N1CCCCCC1
• InChI: InChI=1S/C7H13NS2/c9-7(10)8-5-3-1-2-4-6-8/h1-6H2,(H,9,10)
• InChIKey: IULVMSRZVAOLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepane-1-carbodithioic acid
• IUPAC Traditional name: azepane-1-carbodithioic acid
• Synonyms: azepane-1-carbodithioic acid

Database IDs

• MDL Number: MFCD00070596
• PubChem SID: 162072565
• PubChem CID: 70125

CALCULATED PROPERTIES

• Acid pKa: 1.99985
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.4475644
• LogD (pH = 7.4): 1.44582
• Log P: 2.5887797
• Molar Refractivity: 52.2615 cm^3
• Polarizability: 20.56863 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true