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Showing NP-Card for 2-methyl-4,5-dihydro-3-furanthiol (NP0338002)

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Record Information
Version2.0
Created at2024-09-11 13:24:31 UTC
Updated at2024-09-11 13:24:31 UTC
NP-MRD IDNP0338002
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methyl-4,5-dihydro-3-furanthiol
DescriptionDihydro-2-methyl-3(2H)-furanthione, also known as 4,5-dihydro-3-mercapto-2-methylfuran, 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. Dihydro-2-methyl-3(2H)-furanthione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338002 (2-methyl-4,5-dihydro-3-furanthiol)


  Mrv0541 05061311572D          

  7  7  0  0  0  0            999 V2000
    1.4436    0.4122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    2.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for NP0338002 (2-methyl-4,5-dihydro-3-furanthiol)

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3D SDF for NP0338002 (2-methyl-4,5-dihydro-3-furanthiol)

  Mrv0541 05061311572D          

  7  7  0  0  0  0            999 V2000
    1.4436    0.4122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    2.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(S)CCO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3

> <INCHI_KEY>
IHRSRTFITLMUQC-UHFFFAOYSA-N

> <FORMULA>
C5H8OS

> <MOLECULAR_WEIGHT>
116.181

> <EXACT_MASS>
116.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.32673457556998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-4,5-dihydrofuran-3-thiol

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.22863131133333325

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.840379754777416

> <JCHEM_PKA_STRONGEST_BASIC>
-4.792600210998231

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
34.5954

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4,5-dihydrofuran-3-thiol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338002 (2-methyl-4,5-dihydro-3-furanthiol)
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PDB for NP0338002 (2-methyl-4,5-dihydro-3-furanthiol)
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  S   UNK     0       2.695   0.769   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       2.233   2.156   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.846   2.618   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.846   4.158   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.233   4.774   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.157   3.388   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.697   3.388   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0338002 (2-methyl-4,5-dihydro-3-furanthiol)
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SMILES for NP0338002 (2-methyl-4,5-dihydro-3-furanthiol)
CC1=C(S)CCO1
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INCHI for NP0338002 (2-methyl-4,5-dihydro-3-furanthiol)
InChI=1S/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3
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Synonyms
ValueSource
4,5-Dihydro-2-methyl-3-furanthiol, 9ciHMDB
4,5-Dihydro-3-mercapto-2-methylfuranHMDB
Chemical FormulaC5H8OS
Average Mass116.1810 Da
Monoisotopic Mass116.02959 Da
IUPAC Name2-methyl-4,5-dihydrofuran-3-thiol
Traditional Name2-methyl-4,5-dihydrofuran-3-thiol
CAS Registry NumberNot Available
SMILES
CC1=C(S)CCO1
InChI Identifier
InChI=1S/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3
InChI KeyIHRSRTFITLMUQC-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
    • 

  • Oxacycle
    • 

  • Thioenol
    • 

  • Alkylthiol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • 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
logP1.41ALOGPS
logP0.23ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)7.84ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.6 m³·mol⁻¹ChemAxon
Polarizability12.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040580  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020362  
KNApSAcK IDNot Available
Chemspider ID458713  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526177  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available