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C15H12O4S2 | Cheminformatics

(2-oxooxolan-3-yl) (Z)-2,3-dithiophen-2-ylprop-2-enoate

Molecular Formula : C15H12O4S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (2-oxooxolan-3-yl) (Z)-2,3-dithiophen-2-ylprop-2-enoate

MolecularFormula : C15H12O4S2

Smiles : O=C(/C(/c1cccs1)=C/c1cccs1)OC(CCO1)C1=O

InChI : InChI=1S/C15H12O4S2/c16-14(19-12-5-6-18-15(12)17)11(13-4-2-8-21-13)9-10-3-1-7-20-10/h1-4,7-9,12H,5-6H2/t12-/m0/s1

InChIK : KJDQFLACRDOZLI-LBPRGKRZSA-N

TotalMolweight : 320.388

Molweight : 320.388

MonoisotopicMass : 320.0177

CLogP : 2.4553

CLogS : -3.501

H Acceptors : 4

TotalSurfaceArea : 231.63

Relative PSA : 0.37474

PolarSurfaceArea : 109.08

Druglikeness : 2.742

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.47619

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 6

Electronegative Atoms : 6

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 10

Sp3Atoms : 5

StereoCon : racemate

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