ChemSpider 2D Image | (1-Adamantylthio)acetic acid | C12H18O2S

(1-Adamantylthio)acetic acid

  • Molecular FormulaC12H18O2S
  • Average mass226.335 Da
  • Monoisotopic mass226.102753 Da
  • ChemSpider ID26235060

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1-adamantylsulfanyl)acetic acid
(1-Adamantylthio)acetic acid
[(3s,5s,7s)-Adamantan-1-ylsulfanyl]acetic acid [ACD/IUPAC Name]
[(3s,5s,7s)-Adamantan-1-ylsulfanyl]essigsäure [German] [ACD/IUPAC Name]
95769-28-1 [RN]
Acetic acid, 2-(tricyclo[3.3.1.13,7]dec-1-ylthio)- [ACD/Index Name]
Acide [(3s,5s,7s)-adamantan-1-ylsulfanyl]acétique [French] [ACD/IUPAC Name]
[95769-28-1] [RN]

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

MFCD01821191 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 370.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.8±6.0 kJ/mol
Flash Point: 177.7±23.2 °C
Index of Refraction: 1.588
Molar Refractivity: 61.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 2.86
ACD/KOC (pH 5.5): 24.53
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 181.4±5.0 cm3

Click to predict properties on the Chemicalize site


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