Methyl 2-propenyl trisulfide



Compound IDCDAMM01857
Common nameMethyl 2-propenyl trisulfide
IUPAC name3-(methyltrisulfanyl)prop-1-ene
Molecular formulaC4H8S3

Experimental data

Retention time0.64
Adduct[M+H]+
Actual mz152.986
Theoretical mz152.986
Error3.11
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.231

Identifiers and class information

Inchi keyJGMPRNFEEAJLAJ-UHFFFAOYSA-N
SmilesS(SC)SCC=C
SuperclassOrganosulfur compounds
ClassOrganic trisulfides

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)6
    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)4
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)1
    Molecular weight (mol_MW)152.287
    Computed dipole moment(dipole)3.754
    Total solvent accessible surface area (SASA)359.537
    Hydrophobic component of SASA (FOSA)181.744
    Hydrophilic component of SASA (FISA)0
    Pie component of the SASA (PISA)47.151
    Weakly polar component of the SASA (WPSA)130.641
    Total solvent accesible volume (volume)549.009
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)0.5
    Free energy of solvation of dipole (dip^2/V)0.0256678
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.901865
    Predicted polarizability in cubic angstroms (QPpolrz)13.699
    Predicted hexadecane/gas partition coefficient (QPlogPC16)4.479
    Predicted octanol/gas partition coefficient (QPlogPoct)4.397
    Predicted water/gas partition coefficient (QPlogPw)0.561
    Predicted octanol/water partition coefficient (QPlogPo/w)3.59
    Predicted aqueous solubility (QPlogS)-3.101
    Conformation-independent predicted aqueous solubility (CIQPlogS)-3.101
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.345
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9906.04
    Predicted brain/blood partition coefficient (QPlogBB)0.327
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)10000
    Predicted skin permeability, log Kp (QPlogKp)-0.969
    PM3 calculated ionization potential (IP(ev))9.442
    PM3 calculated electron affinity (EA(eV))2.721
    Number of likely metabolic reactions (#metab)1
    Prediction of binding to human serum albumin (QPlogKhsa)-0.092
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
    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)0
    Number of nitrogen and oxygen atoms (#NandO)0
    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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