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Showing NP-Card for Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone (NP0338352)

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Record Information
Version2.0
Created at2024-09-11 15:02:00 UTC
Updated at2024-09-11 15:02:00 UTC
NP-MRD IDNP0338352
Secondary Accession NumbersNone
Natural Product Identification
Common NameDihydro-2-methoxy-2-methyl-3(2H)-thiophenone
DescriptionDihydro-2-methoxy-2-methyl-3(2H)-thiophenone belongs to the class of organic compounds known as monothioketals. Monothioketals are compounds containing a monothioketal functional group with the general structure R2C(OR')(SR') with (R = any atom but H). Based on a literature review very few articles have been published on Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338352 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)


  Mrv2104 05262317342D          

  9  9  0  0  0  0            999 V2000
   -0.2895    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -0.9200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -0.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    1.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for NP0338352 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)

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3D SDF for NP0338352 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)

  Mrv2104 05262317342D          

  9  9  0  0  0  0            999 V2000
   -0.2895    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -0.9200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -0.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    1.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1(C)SCCC1=O

> <INCHI_IDENTIFIER>
InChI=1/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3

> <INCHI_KEY>
FCDCVDDFZHJGKZ-UHFFFAOYNA-N

> <FORMULA>
C6H10O2S

> <MOLECULAR_WEIGHT>
146.2

> <EXACT_MASS>
146.040150736

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.807975535627097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-2-methylthiolan-3-one

> <JCHEM_LOGP>
1.385761957333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.140891829400033

> <JCHEM_PKA_STRONGEST_BASIC>
-4.26425097829098

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
37.8176

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-2-methylthiolan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338352 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)
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PDB for NP0338352 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.540   0.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.081   0.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.558  -0.811   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -1.313  -1.717   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -0.071  -0.811   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.470  -0.811   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.018  -1.900   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.558  -1.900   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.368   1.900   0.000  0.00  0.00           O+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6    7                                             
CONECT    6    5    8                                                       
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    1                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0338352 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)
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SMILES for NP0338352 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)
COC1(C)SCCC1=O
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INCHI for NP0338352 (Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone)
InChI=1/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H10O2S
Average Mass146.2000 Da
Monoisotopic Mass146.04015 Da
IUPAC Name2-methoxy-2-methylthiolan-3-one
Traditional Name2-methoxy-2-methylthiolan-3-one
CAS Registry NumberNot Available
SMILES
COC1(C)SCCC1=O
InChI Identifier
InChI=1/C6H10O2S/c1-6(8-2)5(7)3-4-9-6/h3-4H2,1-2H3
InChI KeyFCDCVDDFZHJGKZ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monothioketals. These are compounds containing a monothioketal functional group with the general structure R2C(OR')(SR') with (R = any atom but H).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioacetals  
Sub ClassMonothioacetals  
Direct ParentMonothioketals  
Alternative Parents
Substituents
  • Monothioketal
    • 

  • Thiolane
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.39ChemAxon
pKa (Strongest Acidic)19.14ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.82 m³·mol⁻¹ChemAxon
Polarizability14.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References