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Showing NP-Card for 2,3 or 10-Mercaptopinane (NP0338557)

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Record Information
Version2.0
Created at2024-09-11 16:02:17 UTC
Updated at2024-09-11 16:02:17 UTC
NP-MRD IDNP0338557
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3 or 10-Mercaptopinane
Description Based on a literature review very few articles have been published on 2,3 or 10-Mercaptopinane.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338557 (2,3 or 10-Mercaptopinane)


  Mrv2104 05262318342D          

 11 12  0  0  0  0            999 V2000
   -0.6794   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -1.3620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    0.7073    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
  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
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3D MOL for NP0338557 (2,3 or 10-Mercaptopinane)

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3D SDF for NP0338557 (2,3 or 10-Mercaptopinane)

  Mrv2104 05262318342D          

 11 12  0  0  0  0            999 V2000
   -0.6794   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -1.3620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    0.7073    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
  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C2CC1C(C)(S)CC2

> <INCHI_IDENTIFIER>
InChI=1/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3

> <INCHI_KEY>
ZPUCQOXKFCVYGL-UHFFFAOYNA-N

> <FORMULA>
C10H18S

> <MOLECULAR_WEIGHT>
170.31

> <EXACT_MASS>
170.112921754

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.50398710849155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol

> <JCHEM_LOGP>
2.9358471699999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.929185166156572

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
51.6814

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-mercaptopinane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338557 (2,3 or 10-Mercaptopinane)
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PDB for NP0338557 (2,3 or 10-Mercaptopinane)
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      -1.268  -0.659   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.088   0.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.682   1.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.222   1.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.992   0.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.222  -1.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.682  -1.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.015   0.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.527  -1.819   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       2.275  -2.542   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -1.268   1.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9   10                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    3                                                       
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0338557 (2,3 or 10-Mercaptopinane)
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SMILES for NP0338557 (2,3 or 10-Mercaptopinane)
CC1(C)C2CC1C(C)(S)CC2
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INCHI for NP0338557 (2,3 or 10-Mercaptopinane)
InChI=1/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18S
Average Mass170.3100 Da
Monoisotopic Mass170.11292 Da
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol
Traditional Name2-mercaptopinane
CAS Registry NumberNot Available
SMILES
CC1(C)C2CC1C(C)(S)CC2
InChI Identifier
InChI=1/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3
InChI KeyZPUCQOXKFCVYGL-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
logP2.94ChemAxon
pKa (Strongest Acidic)9.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.68 m³·mol⁻¹ChemAxon
Polarizability20.5 ųChemAxon
Number of Rings2ChemAxon
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