bis(thiophen-2-yl)ethane-1,2-dione

• ChemBase ID: 79367
• Molecular Formular: C10H6O2S2
• Molecular Mass: 222.28344
• Monoisotopic Mass: 221.98092143
• SMILES: s1c(ccc1)C(=O)C(=O)c1cccs1
• Canonical SMILES: O=C(C(=O)c1cccs1)c1cccs1
• InChI: InChI=1S/C10H6O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H
• InChIKey: UNWKVSDABPCZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(thiophen-2-yl)ethane-1,2-dione
• IUPAC Traditional name: bis(thiophen-2-yl)ethane-1,2-dione
• Synonyms: 1,2-di(2-thienyl)ethane-1,2-dione; Di-2-thienylethanedione; 2,2′-Thenil; 2,2'-Thenil; 2,2-联噻吩二酮; 噻吩偶姻; 2,2'-联噻吩二酮

Database IDs

• CAS Number: 7333-07-5
• MDL Number: MFCD00173678
• PubChem SID: 24868578; 162044130
• PubChem CID: 275005

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.0704892
• LogD (pH = 7.4): 3.0704892
• Log P: 3.0704892
• Molar Refractivity: 55.8526 cm^3
• Polarizability: 21.106256 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 81-84 °C(lit.); 81-84°C

Safety Information

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

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H6O2S2

DETAILS

Sigma Aldrich - 454389

Packaging
5 g in glass bottle