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Showing NP-Card for (S)-Menthone 8-thioacetate (NP0338312)

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Record Information
Version2.0
Created at2024-09-11 14:51:29 UTC
Updated at2024-09-11 14:51:29 UTC
NP-MRD IDNP0338312
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-Menthone 8-thioacetate
Description(S)-Menthone 8-thioacetate belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review very few articles have been published on (S)-Menthone 8-thioacetate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338312 ((S)-Menthone 8-thioacetate)


  Mrv2104 05262317232D          

 15 15  0  0  0  0            999 V2000
   -1.2670   -4.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9814   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -5.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -6.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5525   -5.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -6.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -7.6313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -7.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -8.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -8.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -8.8688    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  5  8  2  0  0  0  0
  4  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
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3D MOL for NP0338312 ((S)-Menthone 8-thioacetate)

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3D SDF for NP0338312 ((S)-Menthone 8-thioacetate)

  Mrv2104 05262317232D          

 15 15  0  0  0  0            999 V2000
   -1.2670   -4.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9814   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -5.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -6.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5525   -5.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -6.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -7.6313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -7.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -8.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -8.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -8.8688    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  5  8  2  0  0  0  0
  4  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338312

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@@H](C(=O)C1)C(C)(C)SC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3/t8-,10-/s2

> <INCHI_KEY>
AMXPURQVAMENCC-CSEYRULYNA-N

> <FORMULA>
C12H20O2S

> <MOLECULAR_WEIGHT>
228.35

> <EXACT_MASS>
228.118401058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.9474014607707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5S)-2-[2-(acetylsulfanyl)propan-2-yl]-5-methylcyclohexan-1-one

> <JCHEM_LOGP>
2.619001199999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.02119369525864

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
63.797000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S)-menthone-8-thioacetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338312 ((S)-Menthone 8-thioacetate)
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PDB for NP0338312 ((S)-Menthone 8-thioacetate)
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      -2.365  -8.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.699  -9.625   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.699 -11.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.365 -11.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.031 -11.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.031  -9.625   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.365  -7.315   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.302 -11.935   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.365 -13.475   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -1.031 -14.245   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -3.699 -14.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.365 -15.015   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.031 -15.785   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.302 -16.555   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.365 -16.555   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1                                                       
CONECT    7    1                                                            
CONECT    8    5                                                            
CONECT    9    4   10   11   12                                             
CONECT   10    9   13                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0338312 ((S)-Menthone 8-thioacetate)
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SMILES for NP0338312 ((S)-Menthone 8-thioacetate)
C[C@H]1CC[C@@H](C(=O)C1)C(C)(C)SC(C)=O
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INCHI for NP0338312 ((S)-Menthone 8-thioacetate)
InChI=1/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3/t8-,10-/s2
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View in JSmol
Synonyms
ValueSource
(S)-Menthone 8-thioacetic acidGenerator
Chemical FormulaC12H20O2S
Average Mass228.3500 Da
Monoisotopic Mass228.11840 Da
IUPAC Name(2S,5S)-2-[2-(acetylsulfanyl)propan-2-yl]-5-methylcyclohexan-1-one
Traditional Name(1S,4S)-menthone-8-thioacetate
CAS Registry NumberNot Available
SMILES
C[C@H]1CC[C@@H](C(=O)C1)C(C)(C)SC(C)=O
InChI Identifier
InChI=1/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3/t8-,10-/s2
InChI KeyAMXPURQVAMENCC-CSEYRULYNA-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 menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMenthane monoterpenoids  
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
    • 

  • P-menthane monoterpenoid
    • 

  • Ketone
    • 

  • Thiocarboxylic acid ester
    • 

  • Cyclic ketone
    • 

  • Carbothioic s-ester
    • 

  • Sulfenyl compound
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carbonyl group
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP2.62ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity63.8 m³·mol⁻¹ChemAxon
Polarizability25.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ReferencesNot Available