Dihydro-3(2H)-thiophenone



Compound IDCDAMM02913
Common nameDihydro-3(2H)-thiophenone
IUPAC namethiolan-3-one
Molecular formulaC4H6OS

Experimental data

Retention time0.83
Adduct[M+H]+
Actual mz103.022
Theoretical mz103.021
Error5.09
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.1981

Identifiers and class information

Inchi keyDSXFPRKPFJRPIB-UHFFFAOYSA-N
SmilesO=C1CSCC1
SuperclassOrganoheterocyclic compounds
ClassThiolanes

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)7
    Number of non-conjugated amine groups (#amine)0
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)0
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)1
    Molecular weight (mol_MW)102.151
    Computed dipole moment(dipole)2.683
    Total solvent accessible surface area (SASA)275.658
    Hydrophobic component of SASA (FOSA)165.279
    Hydrophilic component of SASA (FISA)58.984
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)51.394
    Total solvent accesible volume (volume)398.223
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)2.5
    Free energy of solvation of dipole (dip^2/V)0.0180717
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.949611
    Predicted polarizability in cubic angstroms (QPpolrz)9.783
    Predicted hexadecane/gas partition coefficient (QPlogPC16)2.831
    Predicted octanol/gas partition coefficient (QPlogPoct)4.049
    Predicted water/gas partition coefficient (QPlogPw)3.264
    Predicted octanol/water partition coefficient (QPlogPo/w)0.499
    Predicted aqueous solubility (QPlogS)-0.204
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.188
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.347
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2732.46
    Predicted brain/blood partition coefficient (QPlogBB)0.254
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2803.83
    Predicted skin permeability, log Kp (QPlogKp)-2.607
    PM3 calculated ionization potential (IP(ev))9.282
    PM3 calculated electron affinity (EA(eV))-0.084
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)-0.895
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)91.376
    Solvent-accessible surface area of fluorine atoms (SAFluorine)0
    Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
    Van der Waals surface area (PSA)31.069
    Number of nitrogen and oxygen atoms (#NandO)1
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    Number of violations of Jorgensen’s rule of three (RuleOfThree)0

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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