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Showing NP-Card for S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate (NP0338311)

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Record Information
Version2.0
Created at2024-09-11 14:51:08 UTC
Updated at2024-09-11 14:51:09 UTC
NP-MRD IDNP0338311
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate
DescriptionS-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate, also known as 2-methyl-3-(thioacetoxy)-4,5-dihydrofuran or 2-methyl-4,5-dihydro-3-furanthiol acetate, belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate is an extremely weak basic (essentially neutral) compound (based on its pKa). S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate is a sulfury tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338311 (S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate)


  Mrv0541 05061310012D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for NP0338311 (S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate)

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3D SDF for NP0338311 (S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate)

  Mrv0541 05061310012D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)SC1=C(C)OCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3

> <INCHI_KEY>
YDYAMYYOQBGPRX-UHFFFAOYSA-N

> <FORMULA>
C7H10O2S

> <MOLECULAR_WEIGHT>
158.218

> <EXACT_MASS>
158.040150254

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.195436836089613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethan-1-one

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.06923886833333373

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.778956395735597

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
44.0632

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338311 (S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate)
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PDB for NP0338311 (S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate)
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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.436   3.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.826   4.187   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -1.651   1.651   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    1    7    9                                                  
CONECT    6    2    8   10                                                  
CONECT    7    3    5   10                                                  
CONECT    8    6                                                            
CONECT    9    4    5                                                       
CONECT   10    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0338311 (S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate)
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SMILES for NP0338311 (S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate)
CC(=O)SC1=C(C)OCC1
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INCHI for NP0338311 (S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate)
InChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3
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Synonyms
ValueSource
2-Methyl-3-(thioacetoxy)-4,5-dihydrofuranChEBI
2-Methyl-3-thioacetoxy-4,5-dihydrofuranChEBI
2-Methyl-4,5-dihydro-3-furanthiol acetateChEBI
4,5-Dihydro-2-methyl-3-furanthiyl acetateChEBI
Ethanethioic acid, S-(4,5-dihydro-2-methyl-3-furanyl) esterChEBI
S-(4,5-Dihydro-2-methyl-3-furyl) thioacetateChEBI
2-Methyl-4,5-dihydro-3-furanthiol acetic acidGenerator
4,5-Dihydro-2-methyl-3-furanthiyl acetic acidGenerator
Ethanethioate, S-(4,5-dihydro-2-methyl-3-furanyl) esterGenerator
S-(4,5-Dihydro-2-methyl-3-furyl) thioacetic acidGenerator
S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioic acidGenerator
3-Furanthiol, 4,5-dihydro-2-methyl-, acetateHMDB
Acetic acid, thio-, S-(4,5-dihydro-2-methyl-3-furyl) esterHMDB
FEMA 3636HMDB
S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate, 9ciHMDB
S-(4,5-Dihydro-2-methyl-3-furyl) ethanethioateHMDB
Chemical FormulaC7H10O2S
Average Mass158.2180 Da
Monoisotopic Mass158.04015 Da
IUPAC Name1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethan-1-one
Traditional Name1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)SC1=C(C)OCC1
InChI Identifier
InChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3
InChI KeyYDYAMYYOQBGPRX-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 dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassNot Available
Direct ParentDihydrofurans  
Alternative Parents
Substituents
  • Dihydrofuran
    • 

  • Carbothioic s-ester
    • 

  • Thiocarboxylic acid ester
    • 

  • Oxacycle
    • 

  • Sulfenyl compound
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP1.3ALOGPS
logP0.069ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.06 m³·mol⁻¹ChemAxon
Polarizability16.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037786  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016930  
KNApSAcK IDNot Available
Chemspider ID20127092  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20831821  
PDB IDNot Available
ChEBI ID131456  
Good Scents IDNot Available
References
General ReferencesNot Available