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Showing NP-Card for Allyl methyl sulfone (NP0334468)

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Record Information
Version2.0
Created at2024-09-09 23:48:51 UTC
Updated at2024-09-09 23:48:52 UTC
NP-MRD IDNP0334468
Secondary Accession NumbersNone
Natural Product Identification
Common NameAllyl methyl sulfone
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334468 (Allyl methyl sulfone)


  Mrv1652310161900582D          

  7  6  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  2  0  0  0  0
M  END
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3D MOL for NP0334468 (Allyl methyl sulfone)

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3D SDF for NP0334468 (Allyl methyl sulfone)

  Mrv1652310161900582D          

  7  6  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334468

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3

> <INCHI_KEY>
WOPDMJYIAAXDMN-UHFFFAOYSA-N

> <FORMULA>
C4H8O2S

> <MOLECULAR_WEIGHT>
120.17

> <EXACT_MASS>
120.024500672

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.659153753206041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methanesulfonylprop-1-ene

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.4175327023333332

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.863249357042818

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
29.612700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methanesulfonylprop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334468 (Allyl methyl sulfone)
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PDB for NP0334468 (Allyl methyl sulfone)
HEADER    PROTEIN                                 16-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-OCT-19         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    7                                                            
CONECT    6    7                                                            
CONECT    7    2    4    5    6                                             
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0334468 (Allyl methyl sulfone)
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SMILES for NP0334468 (Allyl methyl sulfone)
CS(=O)(=O)CC=C
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INCHI for NP0334468 (Allyl methyl sulfone)
InChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3
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Synonyms
ValueSource
3-Methanesulphonylprop-1-eneGenerator
AMSO2SMPDB, HMDB
3-(Methylsulfonyl)-1-propeneHMDB
Allyl methyl sulfoneSMPDB
NSC 403680HMDB
Allyl methyl sulphoneGenerator, HMDB
Chemical FormulaC4H8O2S
Average Mass120.1700 Da
Monoisotopic Mass120.02450 Da
IUPAC Name3-methanesulfonylprop-1-ene
Traditional Name3-methanesulfonylprop-1-ene
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)CC=C
InChI Identifier
InChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3
InChI KeyWOPDMJYIAAXDMN-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 sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfonyls  
Sub ClassSulfones  
Direct ParentSulfones  
Alternative Parents
Substituents
  • Sulfone
    • 

  • Allyl sulfur compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0ALOGPS
logP-0.42ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)16.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.61 m³·mol⁻¹ChemAxon
Polarizability11.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0112255  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available