4,5-dimethyl-2-(4-methyl-2H-1,3-dithiol-2-ylidene)-2H-1,3-dithiole

• ChemBase ID: 156579
• Molecular Formular: C9H10S4
• Molecular Mass: 246.4357
• Monoisotopic Mass: 245.96653432
• SMILES: CC1=CS/C(=C/2\SC(=C(S2)C)C)/S1
• Canonical SMILES: CC1=CS/C(=C/2\SC(=C(S2)C)C)/S1
• InChI: InChI=1S/C9H10S4/c1-5-4-10-8(11-5)9-12-6(2)7(3)13-9/h4H,1-3H3
• InChIKey: RJWAYFAUEIUPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-(4-methyl-2H-1,3-dithiol-2-ylidene)-2H-1,3-dithiole
• IUPAC Traditional name: 4,5-dimethyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole
• Synonyms: Trimethyl-TTF; 4,4′,5-Trimethyltetrathiafulvalene; 三甲基-TTF; 4,4′,5-三甲基四硫富瓦烯

Database IDs

• CAS Number: 49868-52-2
• MDL Number: MFCD00270147
• Beilstein Number: 5332540
• PubChem SID: 162250716; 24889731
• PubChem CID: 853478

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7842987
• LogD (pH = 7.4): 2.7842987
• Log P: 2.7842987
• Molar Refractivity: 92.5585 cm^3
• Polarizability: 27.482513 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C9H10S4