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Showing NP-Card for S-Methyl 2-propene-1-sulfinothioate (NP0047448)

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Record Information
Version2.0
Created at2022-03-17 20:40:23 UTC
Updated at2022-03-17 20:40:23 UTC
NP-MRD IDNP0047448
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-Methyl 2-propene-1-sulfinothioate
DescriptionS-Methyl 2-propene-1-sulfinothioate belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). S-Methyl 2-propene-1-sulfinothioate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, S-Methyl 2-propene-1-sulfinothioate has been detected, but not quantified in, onion-family vegetables. S-Methyl 2-propene-1-sulfinothioate is found in Allium sativum and Allium tuberosum. This could make S-methyl 2-propene-1-sulfinothioate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047448 (S-Methyl 2-propene-1-sulfinothioate)


  Mrv0541 05061306402D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for NP0047448 (S-Methyl 2-propene-1-sulfinothioate)

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3D SDF for NP0047448 (S-Methyl 2-propene-1-sulfinothioate)

  Mrv0541 05061306402D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047448

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSS(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3

> <INCHI_KEY>
ZIMQNNOENLFVMT-UHFFFAOYSA-N

> <FORMULA>
C4H8OS2

> <MOLECULAR_WEIGHT>
136.236

> <EXACT_MASS>
136.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.63953287572259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(prop-2-ene-1-sulfinyl)sulfanyl]methane

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
1.3159999999999998

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6621193507353205

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.797700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(prop-2-ene-1-sulfinyl)sulfanyl]methane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047448 (S-Methyl 2-propene-1-sulfinothioate)
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PDB for NP0047448 (S-Methyl 2-propene-1-sulfinothioate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.564   0.976   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       1.897  -1.334   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       0.564  -0.564   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    7                                                            
CONECT    6    2    7                                                       
CONECT    7    4    5    6                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0047448 (S-Methyl 2-propene-1-sulfinothioate)
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SMILES for NP0047448 (S-Methyl 2-propene-1-sulfinothioate)
CSS(=O)CC=C
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INCHI for NP0047448 (S-Methyl 2-propene-1-sulfinothioate)
InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3
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Synonyms
ValueSource
S-Methyl 2-propene-1-sulfinothioic acidGenerator
S-Methyl 2-propene-1-sulphinothioateGenerator
S-Methyl 2-propene-1-sulphinothioic acidGenerator
[(Prop-2-ene-1-sulphinyl)sulphanyl]methaneGenerator
2-Propenesulfinothioic acid S-methyl esterMeSH
AllS(O)smeMeSH
Chemical FormulaC4H8OS2
Average Mass136.2360 Da
Monoisotopic Mass136.00166 Da
IUPAC Name[(prop-2-ene-1-sulfinyl)sulfanyl]methane
Traditional Name[(prop-2-ene-1-sulfinyl)sulfanyl]methane
CAS Registry Number3736-98-9
SMILES
CSS(=O)CC=C
InChI Identifier
InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3
InChI KeyZIMQNNOENLFVMT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium sativumLOTUS Database
Allium tuberosumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassThiosulfinic acid esters  
Sub ClassNot Available
Direct ParentThiosulfinic acid esters  
Alternative Parents
Substituents
  • Thiosulfinic acid ester
    • 

  • Allyl sulfur compound
    • 

  • Sulfenyl compound
    • 

  • Sulfinyl compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.22ALOGPS
logP1.32ChemAxon
logS-0.73ALOGPS
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.8 m³·mol⁻¹ChemAxon
Polarizability13.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032744  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010706  
KNApSAcK IDNot Available
Chemspider ID4477793  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319504  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available