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Showing NP-Card for 2,3-Dihydrothiophene (NP0338173)

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Record Information
Version2.0
Created at2024-09-11 14:10:37 UTC
Updated at2024-09-11 14:10:37 UTC
NP-MRD IDNP0338173
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-Dihydrothiophene
Description2,3-Dihydrothiophene belongs to the class of organic compounds known as dihydrothiophenes. Dihydrothiophenes are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond. 2,3-Dihydrothiophene is a heterocyclic compound and an organosulfur compound with the formula SC4H6. Both isomers of dihydrothiophene are colorless liquids with a thioether-like odor. 2,3-Dihydrothiophene is possibly neutral. In terms of their reactivity, both isomers exhibit characteristics of alkenes and thioethers, undergoing addition reactions at carbon and oxidation at sulfur. The major component is 3-methyl-4,5-dihydrothiophene (alternative name:4-Methyl-2,3-dihydrothiophene), produced by bacterial colonies in the truffle's fruiting bodies. In contrast, thiophene engages in neither reaction. Dihydrothiophenes contribute to the aroma of the white truffle. It is isomeric with the more symmetrical 2,5-dihydrothiophene.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338173 (2,3-Dihydrothiophene)


  Mrv0541 05061307252D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    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
    0.9803   -0.1553    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
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
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3D MOL for NP0338173 (2,3-Dihydrothiophene)

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3D SDF for NP0338173 (2,3-Dihydrothiophene)

  Mrv0541 05061307252D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    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
    0.9803   -0.1553    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
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338173

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2

> <INCHI_KEY>
OXBLVCZKDOZZOJ-UHFFFAOYSA-N

> <FORMULA>
C4H6S

> <MOLECULAR_WEIGHT>
86.155

> <EXACT_MASS>
86.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.258397518859454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydrothiophene

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.149539193

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.816000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydrothiophene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338173 (2,3-Dihydrothiophene)
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PDB for NP0338173 (2,3-Dihydrothiophene)
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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END

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3D PDB for NP0338173 (2,3-Dihydrothiophene)
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SMILES for NP0338173 (2,3-Dihydrothiophene)
C1CC=CS1
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INCHI for NP0338173 (2,3-Dihydrothiophene)
InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2
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Synonyms
ValueSource
2,3-Dihydro-thiopheneHMDB
Dihydro-2-(3H)-thiopheneHMDB
Chemical FormulaC4H6S
Average Mass86.1550 Da
Monoisotopic Mass86.01902 Da
IUPAC Name2,3-dihydrothiophene
Traditional Name2,3-dihydrothiophene
CAS Registry NumberNot Available
SMILES
C1CC=CS1
InChI Identifier
InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2
InChI KeyOXBLVCZKDOZZOJ-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 dihydrothiophenes. Dihydrothiophenes are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrothiophenes  
Sub ClassNot Available
Direct ParentDihydrothiophenes  
Alternative Parents
Substituents
  • 2,3-dihydrothiophene
    • 

  • Thioenolether
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.68ALOGPS
logP1.15ChemAxon
logS-1.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.82 m³·mol⁻¹ChemAxon
Polarizability9.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033875  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012067  
KNApSAcK IDNot Available
Chemspider ID120627  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,3-Dihydrothiophene  
METLIN IDNot Available
PubChem Compound136880  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available