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Showing NP-Card for allylsulfenate (NP0339875)

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Record Information
Version2.0
Created at2024-09-11 23:59:10 UTC
Updated at2024-09-11 23:59:10 UTC
NP-MRD IDNP0339875
Secondary Accession NumbersNone
Natural Product Identification
Common Nameallylsulfenate
Description allylsulfenate was first documented in 2009 (PMID: 19904959).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339875 (allylsulfenate)


  Mrv1533005141521412D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for NP0339875 (allylsulfenate)

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3D SDF for NP0339875 (allylsulfenate)

  Mrv1533005141521412D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339875

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H6OS/c1-2-3-5-4/h2,4H,1,3H2

> <INCHI_KEY>
WLHNIAVMSNXYHO-UHFFFAOYSA-N

> <FORMULA>
C3H6OS

> <MOLECULAR_WEIGHT>
90.14

> <EXACT_MASS>
90.013935987

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.252347501949291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-ene-1-SO-thioperoxol

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
1.1569522146666666

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.996734644347047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2376282665626004

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
25.2731

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-ene-1-SO-thioperoxol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0339875 (allylsulfenate)
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PDB for NP0339875 (allylsulfenate)
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0339875 (allylsulfenate)
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SMILES for NP0339875 (allylsulfenate)
OSCC=C
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INCHI for NP0339875 (allylsulfenate)
InChI=1S/C3H6OS/c1-2-3-5-4/h2,4H,1,3H2
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View in JSmol
Synonyms
ValueSource
2-Propenesulfenic acidChEBI
Allylsulfenic acidChEBI
2-PropenesulfenateGenerator
2-PropenesulphenateGenerator
2-Propenesulphenic acidGenerator
AllylsulphenateGenerator
Allylsulphenic acidGenerator
Chemical FormulaC3H6OS
Average Mass90.1400 Da
Monoisotopic Mass90.01394 Da
IUPAC Nameprop-2-ene-1-SO-thioperoxol
Traditional Nameprop-2-ene-1-SO-thioperoxol
CAS Registry NumberNot Available
SMILES
OSCC=C
InChI Identifier
InChI=1S/C3H6OS/c1-2-3-5-4/h2,4H,1,3H2
InChI KeyWLHNIAVMSNXYHO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassAllyl sulfur compounds  
Sub ClassNot Available
Direct ParentAllyl sulfur compounds  
Alternative Parents
Substituents
  • Allyl sulfur compound
    • 

  • S-alkylsulfenate
    • 

  • Sulfenyl compound
    • 

  • So-thioperoxol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP0.21ALOGPS
logP1.16ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)14ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.27 m³·mol⁻¹ChemAxon
Polarizability9.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030674  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-9273  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14917355  
PDB IDNot Available
ChEBI ID138314  
Good Scents IDNot Available
References
General References
  1. Lynett PT, Butts K, Vaidya V, Garrett GE, Pratt DA: The mechanism of radical-trapping antioxidant activity of plant-derived thiosulfinates. Org Biomol Chem. 2011 May 7;9(9):3320-30. doi: 10.1039/c1ob05192j. Epub 2011 Mar  28. [PubMed:21445384  ] 
  2. Galano A, Francisco-Marquez M: Peroxyl-radical-scavenging activity of garlic: 2-propenesulfenic acid versus allicin. J Phys Chem B. 2009 Dec 10;113(49):16077-81. doi: 10.1021/jp907906h. [PubMed:19904959  ] 
  3. Block E, Dane AJ, Thomas S, Cody RB: Applications of direct analysis in real time mass spectrometry (DART-MS) in Allium chemistry. 2-propenesulfenic and 2-propenesulfinic acids, diallyl trisulfane S-oxide, and other reactive sulfur compounds from crushed garlic and other Alliums. J Agric Food Chem. 2010 Apr 28;58(8):4617-25. doi: 10.1021/jf1000106. [PubMed:20225897  ] 
  4. Martinez A, Galano A, Vargas R: Free radical scavenger properties of alpha-mangostin: thermodynamics and kinetics of HAT and RAF mechanisms. J Phys Chem B. 2011 Nov 3;115(43):12591-8. doi: 10.1021/jp205496u. Epub 2011 Oct  12. [PubMed:21936544  ] 
  5. Galano A, Alvarez-Idaboy JR, Francisco-Marquez M: Physicochemical insights on the free radical scavenging activity of sesamol: importance of the acid/base equilibrium. J Phys Chem B. 2011 Nov 10;115(44):13101-9. doi: 10.1021/jp208315k. Epub 2011 Oct  18. [PubMed:21967544  ]