2-(cyclopenta-2,4-dien-1-ylidene)-1,3-dithiolane

• ChemBase ID: 138876
• Molecular Formular: C8H8S2
• Molecular Mass: 168.27912
• Monoisotopic Mass: 168.00674226
• SMILES: C1CSC(=C2C=CC=C2)S1
• Canonical SMILES: C1CSC(=C2C=CC=C2)S1
• InChI: InChI=1S/C8H8S2/c1-2-4-7(3-1)8-9-5-6-10-8/h1-4H,5-6H2
• InChIKey: QGQBREBGIBKDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopenta-2,4-dien-1-ylidene)-1,3-dithiolane
• IUPAC Traditional name: 2-(cyclopenta-2,4-dien-1-ylidene)-1,3-dithiolane
• Synonyms: 2-(2,4-Cyclopentadien-1-ylidene)-1,3-dithiolane; 2-(2,4-环戊二烯-1-亚基)-1,3-二硫戊环

Database IDs

• CAS Number: 3357-53-7
• MDL Number: MFCD00209568
• PubChem SID: 24866431; 162233127
• PubChem CID: 727023

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2361937
• LogD (pH = 7.4): 2.2361937
• Log P: 2.2361937
• Molar Refractivity: 62.8139 cm^3
• Polarizability: 19.463713 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C8H8S2