1,2,3,4,5-pentathia-6-titanacyclohexane-6,6-bis(ylium); bis(cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 148861
• Molecular Formular: C10H10S5Ti
• Molecular Mass: 338.3784
• Monoisotopic Mass: 337.88655162
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.S1SS[Ti+2]SS1
• Canonical SMILES: C1=CC=C[CH-]1.C1=CC=C[CH-]1.S1SSS[Ti+2]S1
• InChI: InChI=1S/2C5H5.H2S5.Ti/c2*1-2-4-5-3-1;1-3-5-4-2;/h2*1-5H;1-2H;/q2*-1;;+4/p-2
• InChIKey: JDSOAGYVYGEMJJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentathia-6-titanacyclohexane-6,6-bis(ylium); bis(cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: 1,2,3,4,5-pentathia-6-titanacyclohexane-6,6-bis(ylium); bis(cyclopentadienide)
• Synonyms: Bis(cyclopentadienyl)titanium(IV) pentasulfide; 双(环戊二烯基)五硫化钛(IV)

Database IDs

• CAS Number: 12116-82-4
• MDL Number: MFCD00145558
• PubChem SID: 162243033; 24862424
• PubChem CID: 71311368

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0725
• LogD (pH = 7.4): 3.0725
• Log P: 3.0725
• Molar Refractivity: 28.779 cm^3
• Polarizability: 18.434038 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H10S5Ti

DETAILS

Sigma Aldrich - 364290

Packaging
1 g in glass bottle