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- 0 of 2 defined stereocentres

1,3-thiazolane-2,4-dicarboxylic acid hydrate

ChemSpider ID: 20176729
Molecular Formula: C₅H₉NO₅S
Average mass: 195.194 Da
Monoisotopic mass: 195.020004 Da
Systematic name

1,3-Thiazolidine-2,4-dicarboxylic acid hydrate (1:1)
SMILES and InChIs

SMILES:

O.O=C(O)C1NC(CS1)C(=O)O Copied

Std. InChI:

InChI=1S/C5H7NO4S.H2O/c7-4(8)2-1-11-3(6-2)5(9)10;/h2-3,6H,1H2,(H,7,8)(H,9,10);1H2 Copied

Std. InChIKey:

FGQGIULHTAHHEZ-UHFFFAOYSA-N Copied
Cite this record
CSID:20176729, http://www.chemspider.com/Chemical-Structure.20176729.html (accessed 06:37, May 22, 2013) 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:		# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	6	#H bond donors:	5
#Freely Rotating Bonds:	2	Polar Surface Area:	111.93 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	328.2 °C	Enthalpy of Vaporization:	101.86 kJ/mol
Boiling Point:	619.1 °C at 760 mmHg	Vapour Pressure:	2.97E-17 mmHg at 25°C

Click to predict properties on the Chemicalize site

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