Np mrd loader

Showing NP-Card for 4-Methoxy-2-methyl-2-butanethiol (NP0337534)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 11:16:41 UTC
Updated at2024-09-11 11:16:42 UTC
NP-MRD IDNP0337534
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methoxy-2-methyl-2-butanethiol
Description4-Methoxy-2-methyl-2-butanethiol belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. 4-Methoxy-2-methyl-2-butanethiol is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Methoxy-2-methyl-2-butanethiol is a black currant, cat, and catty tasting compound. Outside of the human body, 4-Methoxy-2-methyl-2-butanethiol has been detected, but not quantified in, a few different foods, such as fats and oils, fruits, and tea. This could make 4-methoxy-2-methyl-2-butanethiol a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337534 (4-Methoxy-2-methyl-2-butanethiol)


  Mrv0541 05061308562D          

  8  7  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    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
    0.1105    2.0625    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
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for NP0337534 (4-Methoxy-2-methyl-2-butanethiol)

Download
3D SDF for NP0337534 (4-Methoxy-2-methyl-2-butanethiol)

  Mrv0541 05061308562D          

  8  7  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    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
    0.1105    2.0625    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
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337534

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCCC(C)(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3

> <INCHI_KEY>
XVHGKKGBUDMTIQ-UHFFFAOYSA-N

> <FORMULA>
C6H14OS

> <MOLECULAR_WEIGHT>
134.24

> <EXACT_MASS>
134.07653576

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.763706431368593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-2-methylbutane-2-thiol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.2353723223333333

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96976049915453

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1011314270245025

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
39.354200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-2-methylbutane-2-thiol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337534 (4-Methoxy-2-methyl-2-butanethiol)
Download
PDB for NP0337534 (4-Methoxy-2-methyl-2-butanethiol)
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       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    1    2    4    8                                             
CONECT    7    3    5                                                       
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

Download
3D PDB for NP0337534 (4-Methoxy-2-methyl-2-butanethiol)
Download
SMILES for NP0337534 (4-Methoxy-2-methyl-2-butanethiol)
COCCC(C)(C)S
Download
INCHI for NP0337534 (4-Methoxy-2-methyl-2-butanethiol)
InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3
Download
View in JSmol
Synonyms
ValueSource
4-Methoxy-2-methyl-2-butanethiol, 9ciHMDB
4-Methoxy-2-methyl-2-mercaptobutaneHMDB
4-Methoxy-2-methylbutanethiol-2HMDB
Chemical FormulaC6H14OS
Average Mass134.2400 Da
Monoisotopic Mass134.07654 Da
IUPAC Name4-methoxy-2-methylbutane-2-thiol
Traditional Name4-methoxy-2-methylbutane-2-thiol
CAS Registry NumberNot Available
SMILES
COCCC(C)(C)S
InChI Identifier
InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3
InChI KeyXVHGKKGBUDMTIQ-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 dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentDialkyl ethers  
Alternative Parents
Substituents
  • Dialkyl ether
    • 

  • Alkylthiol
    • 

  • 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
logP2.15ALOGPS
logP1.24ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.35 m³·mol⁻¹ChemAxon
Polarizability15.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036194  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015049  
KNApSAcK IDNot Available
Chemspider ID458729  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCat pheromone  
METLIN IDNot Available
PubChem Compound526195  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available