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Showing NP-Card for 8-Mercapto-p-menthan-3-one (NP0337386)

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Record Information
Version2.0
Created at2024-09-11 10:36:38 UTC
Updated at2024-09-11 10:36:38 UTC
NP-MRD IDNP0337386
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-Mercapto-p-menthan-3-one
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337386 (8-Mercapto-p-menthan-3-one)


  Mrv2104 05262313082D          

 12 12  0  0  0  0            999 V2000
   -3.0469   -2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -4.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -4.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -5.5313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614   -5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -5.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
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3D MOL for NP0337386 (8-Mercapto-p-menthan-3-one)

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3D SDF for NP0337386 (8-Mercapto-p-menthan-3-one)

  Mrv2104 05262313082D          

 12 12  0  0  0  0            999 V2000
   -3.0469   -2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -4.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -4.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -5.5313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614   -5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -5.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC(C(=O)C1)C(C)(C)S

> <INCHI_IDENTIFIER>
InChI=1/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3

> <INCHI_KEY>
RVOKNSFEAOYULQ-UHFFFAOYNA-N

> <FORMULA>
C10H18OS

> <MOLECULAR_WEIGHT>
186.31

> <EXACT_MASS>
186.107836374

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.67051483091526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one

> <JCHEM_LOGP>
2.7783936429999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.896284933109355

> <JCHEM_PKA_STRONGEST_BASIC>
-7.441100563530373

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
54.3292

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
p-mentha-8-thiol-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337386 (8-Mercapto-p-menthan-3-one)
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PDB for NP0337386 (8-Mercapto-p-menthan-3-one)
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      -5.688  -4.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.021  -5.705   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.021  -7.245   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.688  -8.015   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.354  -7.245   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.354  -5.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.688  -3.395   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.020  -8.015   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.688  -9.555   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -4.354 -10.325   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -7.021 -10.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.688 -11.095   0.000  0.00  0.00           C+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    1    5                                                       
CONECT    7    1                                                            
CONECT    8    5                                                            
CONECT    9    4   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0337386 (8-Mercapto-p-menthan-3-one)
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SMILES for NP0337386 (8-Mercapto-p-menthan-3-one)
CC1CCC(C(=O)C1)C(C)(C)S
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INCHI for NP0337386 (8-Mercapto-p-menthan-3-one)
InChI=1/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3
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SynonymsNot Available
Chemical FormulaC10H18OS
Average Mass186.3100 Da
Monoisotopic Mass186.10784 Da
IUPAC Name5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
Traditional Namep-mentha-8-thiol-3-one
CAS Registry NumberNot Available
SMILES
CC1CCC(C(=O)C1)C(C)(C)S
InChI Identifier
InChI=1/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3
InChI KeyRVOKNSFEAOYULQ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.78ChemAxon
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.33 m³·mol⁻¹ChemAxon
Polarizability21.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available