Compound Summary for: CID 5464207

Molecular Formula: C12H16O6S   Molecular Weight: 288.31684   InChIKey: CXXZEBSLCSDIFJ-WGDLNXRISA-N
Compound Information
CID 5464207
Create Date: 2005-08-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 288.31684 [g/mol]
Molecular FormulaC12H16O6S
XLogP3-AA3.2
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count6
Exact Mass288.066759
MonoIsotopic Mass288.066759
Topological Polar Surface Area118
Heavy Atom Count19
Formal Charge0
Complexity398
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count4
Feature 3D Donor Count2
Feature 3D Hydrophobe Count2
Feature 3D Ring Count1
Effective Rotor Count6.2
Conformer Sampling RMSD0.8
CID Conformer Count12
Descriptors
IUPAC Name(2E,5E)-2,5-bis[hydroxy(propoxy)methylidene]thiolane-3,4-dione
InChIInChI=1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h15-16H,3-6H2,1-2H3/b11-9+,12-10+
InChIKeyCXXZEBSLCSDIFJ-WGDLNXRISA-N
Canonical SMILESCCCOC(=C1C(=O)C(=O)C(=C(O)OCCC)S1)O
Isomeric SMILESCCCO/C(=C\1/S/C(=C(/OCCC)\O)/C(=O)C1=O)/O
Old Version Substance Information