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Showing NP-Card for S-(3-Methyl-2-butenyl) ethanethioate (NP0338236)

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Record Information
Version2.0
Created at2024-09-11 14:31:32 UTC
Updated at2024-09-11 14:31:32 UTC
NP-MRD IDNP0338236
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-(3-Methyl-2-butenyl) ethanethioate
DescriptionS-(3-Methyl-2-butenyl) ethanethioate, also known as prenyl thioacetate, belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). S-(3-Methyl-2-butenyl) ethanethioate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338236 (S-(3-Methyl-2-butenyl) ethanethioate)


  Mrv0541 02241220122D          

  9  8  0  0  0  0            999 V2000
   -1.1150   -0.2102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -0.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for NP0338236 (S-(3-Methyl-2-butenyl) ethanethioate)

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3D SDF for NP0338236 (S-(3-Methyl-2-butenyl) ethanethioate)

  Mrv0541 02241220122D          

  9  8  0  0  0  0            999 V2000
   -1.1150   -0.2102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -0.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338236

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCSC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12OS/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3

> <INCHI_KEY>
HYSBJYIGYSBFQN-UHFFFAOYSA-N

> <FORMULA>
C7H12OS

> <MOLECULAR_WEIGHT>
144.235

> <EXACT_MASS>
144.060885696

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.5518973988926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3-methylbut-2-en-1-yl)sulfanyl]ethan-1-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.9346459740000006

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.029382828848585

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.8759

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3-methylbut-2-en-1-yl)sulfanyl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338236 (S-(3-Methyl-2-butenyl) ethanethioate)
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PDB for NP0338236 (S-(3-Methyl-2-butenyl) ethanethioate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0      -2.081  -0.392   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -1.926   1.148   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.692   1.920   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.694   1.148   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.081   1.920   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.694  -0.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.583  -1.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.668  -1.920   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.766  -0.855   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0338236 (S-(3-Methyl-2-butenyl) ethanethioate)
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SMILES for NP0338236 (S-(3-Methyl-2-butenyl) ethanethioate)
CC(C)=CCSC(C)=O
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INCHI for NP0338236 (S-(3-Methyl-2-butenyl) ethanethioate)
InChI=1S/C7H12OS/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
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Synonyms
ValueSource
S-(3-Methyl-2-butenyl) ethanethioic acidGenerator
3-Methyl-2-butenyl acetothioateHMDB
Prenyl thioacetateHMDB
S-Prenyl thioacetateHMDB
1-[(3-Methylbut-2-en-1-yl)sulphanyl]ethan-1-oneGenerator
Chemical FormulaC7H12OS
Average Mass144.2350 Da
Monoisotopic Mass144.06089 Da
IUPAC Name1-[(3-methylbut-2-en-1-yl)sulfanyl]ethan-1-one
Traditional Name1-[(3-methylbut-2-en-1-yl)sulfanyl]ethanone
CAS Registry NumberNot Available
SMILES
CC(C)=CCSC(C)=O
InChI Identifier
InChI=1S/C7H12OS/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
InChI KeyHYSBJYIGYSBFQN-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 thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassThiocarboxylic acids and derivatives  
Sub ClassThioesters  
Direct ParentThioesters  
Alternative Parents
Substituents
  • Carbothioic s-ester
    • 

  • Thiocarboxylic acid ester
    • 

  • Sulfenyl compound
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.01ALOGPS
logP1.93ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.88 m³·mol⁻¹ChemAxon
Polarizability16.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031698  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008361  
KNApSAcK IDNot Available
Chemspider ID2341612  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3084571  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available