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Search term: HOLOBDJDQFKFNM (Found by InChIKey (skeleton match))

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- Double-bond stereo

N-[(2E)-5-Phenyl-1,3-oxathiol-2-ylidene]benzamide

ChemSpider ID: 21403352
Molecular Formula: C₁₆H₁₁NO₂S
Monoisotopic mass: 281.050994873047 Da
Systematic name

N-[(2E)-5-Phenyl-1,3-oxathiol-2-ylidene]benzamide
SMILES and InChIs

SMILES:

O=C(\N=C1/O/C(=C\S1)c2ccccc2)c3ccccc3 Copied

Std. InChI:

InChI=1S/C16H11NO2S/c18-15(13-9-5-2-6-10-13)17-16-19-14(11-20-16)12-7-3-1-4-8-12/h1-11H/b17-16+ Copied

Std. InChIKey:

HOLOBDJDQFKFNM-WUKNDPDISA-N Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	4.859	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.86	ACD/LogD (pH 7.4):	4.86
ACD/BCF (pH 5.5):	2900.85	ACD/BCF (pH 7.4):	2900.85
ACD/KOC (pH 5.5):	10473.00	ACD/KOC (pH 7.4):	10473.00
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	63.96 Å²
Index of Refraction:	1.637	Molar Refractivity:	81.742 cm³
Molar Volume:	227.649 cm³	Polarizability:	32.405 10^-24cm³
Surface Tension:	48.8409996032715 dyne/cm	Density:	1.236 g/cm³
Flash Point:	222.258 °C	Enthalpy of Vaporization:	70.161 kJ/mol
Boiling Point:	443.892 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Click to predict properties on the Chemicalize site

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