Compound Summary for: CID 3032320

Molecular Formula: C11H15N2NaO2S   Molecular Weight: 262.303769   InChIKey: APSWQQYXFMUODF-UHFFFAOYSA-M
Compound Information
CID 3032320
Create Date: 2005-08-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 262.303769 [g/mol]
Molecular FormulaC11H15N2NaO2S
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Exact Mass262.075193
MonoIsotopic Mass262.075193
Topological Polar Surface Area96.6
Heavy Atom Count17
Formal Charge0
Complexity363
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namesodium;5-(2-methylpropyl)-6-oxo-5-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate
InChIInChI=1S/C11H16N2O2S.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15;/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyAPSWQQYXFMUODF-UHFFFAOYSA-M
Canonical SMILESCC(C)CC1(C(=O)NC(=S)N=C1[O-])CC=C.[Na+]
Isomeric SMILESCC(C)CC1(C(=O)NC(=S)N=C1[O-])CC=C.[Na+]
Old Version Substance Information