thiepane

• ChemBase ID: 129853
• Molecular Formular: C6H12S
• Molecular Mass: 116.22448
• Monoisotopic Mass: 116.06597138
• SMILES: C1CCCSCC1
• Canonical SMILES: C1CCCCSC1
• InChI: InChI=1S/C6H12S/c1-2-4-6-7-5-3-1/h1-6H2
• InChIKey: JWCVYQRPINPYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiepane
• IUPAC Traditional name: thiepane
• Synonyms: Thiepane; Hexahydrothiepin; Hexamethylene Sulfide; Thiacycloheptane; Thiepan; Thiepane

Database IDs

• CAS Number: 4753-80-4
• EC Number: 225-279-8
• PubChem SID: 162224139
• PubChem CID: 78493
• Chemspider ID: 70858
• Wikipedia Title: Thiepane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3109584
• LogD (pH = 7.4): 2.3109584
• Log P: 2.3109584
• Molar Refractivity: 35.7331 cm^3
• Polarizability: 14.126522 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ether; Ethyl Acetate; Hexane
• Apperance: Colourless Oil
• Melting Point: 173-174°C
• Boiling Point: 85°C

Safety Information

• Storage Warning: Ether, Ethyl Acetate, Hexane