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Showing NP-Card for 2-Methyl-1-methylthio-2-butene (NP0338543)

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Record Information
Version2.0
Created at2024-09-11 15:58:05 UTC
Updated at2024-09-11 15:58:05 UTC
NP-MRD IDNP0338543
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methyl-1-methylthio-2-butene
Description2-Methyl-1-methylthio-2-butene, also known as 1-(methylthio)-2-methylbut-2-ene, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. 2-Methyl-1-methylthio-2-butene is possibly neutral. 2-Methyl-1-methylthio-2-butene is a cooked, meaty, and roasted tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338543 (2-Methyl-1-methylthio-2-butene)


  Mrv0541 05061306302D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    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
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for NP0338543 (2-Methyl-1-methylthio-2-butene)

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3D SDF for NP0338543 (2-Methyl-1-methylthio-2-butene)

  Mrv0541 05061306302D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    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
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC\C(C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S/c1-4-6(2)5-7-3/h4H,5H2,1-3H3/b6-4+

> <INCHI_KEY>
PBWZEERIWACABP-GQCTYLIASA-N

> <FORMULA>
C6H12S

> <MOLECULAR_WEIGHT>
116.224

> <EXACT_MASS>
116.065971074

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.366442579207012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methyl-1-(methylsulfanyl)but-2-ene

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.481047627

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.0591

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-1-(methylsulfanyl)but-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338543 (2-Methyl-1-methylthio-2-butene)
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PDB for NP0338543 (2-Methyl-1-methylthio-2-butene)
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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -2.310  -1.334   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    1    6                                                       
CONECT    5    6    7                                                       
CONECT    6    2    4    5                                                  
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0338543 (2-Methyl-1-methylthio-2-butene)
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SMILES for NP0338543 (2-Methyl-1-methylthio-2-butene)
CSC\C(C)=C\C
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INCHI for NP0338543 (2-Methyl-1-methylthio-2-butene)
InChI=1S/C6H12S/c1-4-6(2)5-7-3/h4H,5H2,1-3H3/b6-4+
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Synonyms
ValueSource
1-(Methylthio)-2-methylbut-2-eneHMDB
2-Methyl-1-(methylthio)-2-buteneHMDB
(2E)-2-Methyl-1-(methylsulphanyl)but-2-eneGenerator
Chemical FormulaC6H12S
Average Mass116.2240 Da
Monoisotopic Mass116.06597 Da
IUPAC Name(2E)-2-methyl-1-(methylsulfanyl)but-2-ene
Traditional Name(2E)-2-methyl-1-(methylsulfanyl)but-2-ene
CAS Registry NumberNot Available
SMILES
CSC\C(C)=C\C
InChI Identifier
InChI=1S/C6H12S/c1-4-6(2)5-7-3/h4H,5H2,1-3H3/b6-4+
InChI KeyPBWZEERIWACABP-GQCTYLIASA-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 dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioethers  
Sub ClassDialkylthioethers  
Direct ParentDialkylthioethers  
Alternative Parents
Substituents
  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • 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
logP2.31ALOGPS
logP2.48ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.06 m³·mol⁻¹ChemAxon
Polarizability14.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032411  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009849  
KNApSAcK IDNot Available
Chemspider ID4515297  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362832  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available