ChemSpider 2D Image | 4-[5-(1,3-Pentadiyn-1-yl)-2-thienyl]-3-butyne-1,2-diol | C13H10O2S

4-[5-(1,3-Pentadiyn-1-yl)-2-thienyl]-3-butyne-1,2-diol

  • Molecular FormulaC13H10O2S
  • Average mass230.282 Da
  • Monoisotopic mass230.040146 Da
  • ChemSpider ID28580193

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Butyne-1,2-diol, 4-[5-(1,3-pentadiyn-1-yl)-2-thienyl]- [ACD/Index Name]
4-[5-(1,3-Pentadiin-1-yl)-2-thienyl]-3-butin-1,2-diol [German] [ACD/IUPAC Name]
4-[5-(1,3-Pentadiyn-1-yl)-2-thienyl]-3-butyne-1,2-diol [ACD/IUPAC Name]
4-[5-(1,3-Pentadiyn-1-yl)-2-thiényl]-3-butyne-1,2-diol [French] [ACD/IUPAC Name]
192707-38-3 [RN]
2-(penta-1,3-diynyl)-5-(3,4-dihydroxybut-1-ynyl)-thiophene
3-BUTYNE-1,2-DIOL, 4-[5-(1,3-PENTADIYNYL)-2-THIENYL]-
4-[5-(PENTA-1,3-DIYN-1-YL)THIOPHEN-2-YL]BUT-3-YNE-1,2-DIOL
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3343899/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 473.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 239.9±28.7 °C
Index of Refraction: 1.657
Molar Refractivity: 63.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.26
ACD/KOC (pH 5.5): 1203.90
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.26
ACD/KOC (pH 7.4): 1203.87
Polar Surface Area: 69 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 76.2±5.0 dyne/cm
Molar Volume: 173.0±5.0 cm3

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